9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 353716
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1c(nccc1)N)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1N(CC2(CC1c1ccccc1)CCN(CC2)Cc1cccnc1N)C1CC1
• InChI: InChI=1S/C24H30N4O/c25-22-19(7-4-12-26-22)16-27-13-10-24(11-14-27)15-21(18-5-2-1-3-6-18)23(29)28(17-24)20-8-9-20/h1-7,12,20-21H,8-11,13-17H2,(H2,25,26)
• InChIKey: HLSJHJMWHBIXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-aminopyridin-3-yl)methyl]-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-amino-3-pyridinyl)methyl]-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3039065
• LogD (pH = 7.4): 1.509674
• Log P: 2.4894
• 摩尔折射率: 116.5005 cm^3
• 极化性: 44.656574 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: 2.34
• LOG S: -4.04
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4