![CAS 180386-35-0 BOC-3-CARBOXYMETHYL-1-PHENYL-1,3,8-TRIAZASPIRO[4 5]DECAN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/180386-35-0.gif)
CAS RN: 180386-35-0
BOC-3-CARBOXYMETHYL-1-PHENYL-1,3,8-TRIAZASPIRO[4 5]DECAN-4-ONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260618 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS180386-35-0
- Purity/Analytical Methods: >99.0%
180386-35-0 / 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
Basic Information
CAS
180386-35-0
Multi CAS
No
Molecular Formula
C20H27N3O5
Molecular Weight
389.400000
Exact Mass
389.195071
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(CN2C3=CC=CC=C3)CC(=O)O
InChI
InChI=1S/C20H27N3O5/c1-19(2,3)28-18(27)21-11-9-20(10-12-21)17(26)22(13-16(24)25)14-23(20)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,24,25)
InChIKey
JCGYOUBJGZCPET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.91
TPSA
90.39
LogP / Solubility
WLOGP
2.15
MLOGP
1.91
XLogP3
2.3
Consensus LogP
2.12
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-3.57
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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