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CAS 1022600-91-4 11-(TERT-BUTYL)SPIRO[1,2,3-TRIHYDROQUINAZOLINE-2,4′-CYCLOHEXANE]-4-ONE molecular structure lightbox
CAS RN: 1022600-91-4

11-(TERT-BUTYL)SPIRO[1,2,3-TRIHYDROQUINAZOLINE-2,4′-CYCLOHEXANE]-4-ONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 2g / 10g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1022600-91-4
  • Purity/Analytical Methods: >99.0%
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1022600-91-4 / 4'-tert-butylspiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one

4'-tert-butylspiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one | 11-(tert-butyl)spiro[1,2,3-trihydroquinazoline-2,4'-cyclohexane]-4-one | MFCD00171148

Standard CAS: 1022600-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022600-91-4
Multi CAS
No
Molecular Formula
C17H24N2O
Molecular Weight
272.400000
Exact Mass
272.188863
SMILES
CC(C)(C)C1CCC2(CC1)NC3=CC=CC=C3C(=O)N2
InChI
InChI=1S/C17H24N2O/c1-16(2,3)12-8-10-17(11-9-12)18-14-7-5-4-6-13(14)15(20)19-17/h4-7,12,18H,8-11H2,1-3H3,(H,19,20)
InChIKey
VIUNZUHKIQPEMR-UHFFFAOYSA-N
Synonyms
4'-tert-butylspiro[1,3-dihydroquinazoline-2,1'-cyclohexane]-4-one 11-(tert-butyl)spiro[1,2,3-trihydroquinazoline-2,4'-cyclohexane]-4-one MFCD00171148 4-tert-butyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one SBB062548

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.67
TPSA
41.13

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
4.1
Consensus LogP
3.73
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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