8-[(2-aminopyridin-3-yl)methyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 404120
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1c(nccc1)N)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cccnc1N
• InChI: InChI=1S/C21H25ClN4O/c22-18-5-3-16(4-6-18)13-26-15-21(12-19(26)27)7-10-25(11-8-21)14-17-2-1-9-24-20(17)23/h1-6,9H,7-8,10-15H2,(H2,23,24)
• InChIKey: PVBDYDDHCIVRJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-aminopyridin-3-yl)methyl]-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-amino-3-pyridinyl)methyl]-2-(4-chlorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47532216
• LogD (pH = 7.4): 1.3411965
• Log P: 2.2309942
• 摩尔折射率: 109.4362 cm^3
• 极化性: 41.712387 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4