9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854989
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CN)CC2)Cc1ccncc1
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c24-15-18-1-3-20(4-2-18)22(29)26-13-9-23(10-14-26)8-5-21(28)27(17-23)16-19-6-11-25-12-7-19/h1-4,6-7,11-12H,5,8-10,13-17,24H2
• InChIKey: CXVLAHXQEWDDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-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): -2.2960818
• LogD (pH = 7.4): -1.1567768
• Log P: 0.7883507
• 摩尔折射率: 113.021 cm^3
• 极化性: 43.38134 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.78
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4