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CAS 1097920-69-8 4-benzyl 9-(tert-butyl) 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate, 97%(HPLC) molecular structure lightbox
CAS RN: 1097920-69-8

4-benzyl 9-(tert-butyl) 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate, 97%(HPLC)

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Batchno.20260607 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926780
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1097920-69-8 / 4-O-benzyl 9-O-tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate

4-benzyl 9-tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate | 4-benzyl 9-(tert-butyl) 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate | 4-O-benzyl 9-O-tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate

Standard CAS: 1097920-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097920-69-8
Multi CAS
No
Molecular Formula
C21H30N2O5
Molecular Weight
390.500000
Exact Mass
390.215472
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CN(CCO2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H30N2O5/c1-20(2,3)28-19(25)22-11-9-21(10-12-22)16-23(13-14-27-21)18(24)26-15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3
InChIKey
UEENZZVDDQAVEG-UHFFFAOYSA-N
Synonyms
4-benzyl 9-tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate 4-benzyl 9-(tert-butyl) 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate 4-O-benzyl 9-O-tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate 1-Oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylic acid, 9-(1,1-dimethylethyl) 4-(phenylmethyl) ester SCHEMBL2821181

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
103.92
TPSA
68.31

LogP / Solubility

WLOGP
3.43
MLOGP
3.04
XLogP3
2.5
Consensus LogP
2.99
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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