9-[2-(dimethylamino)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764942
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N(C)C)CC)CC2)Cc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)N(C)C
• InChI: InChI=1S/C21H32N4O2/c1-4-18(23(2)3)20(27)24-13-10-21(11-14-24)9-8-19(26)25(16-21)15-17-7-5-6-12-22-17/h5-7,12,18H,4,8-11,13-16H2,1-3H3
• InChIKey: UOBHMFPSUYQQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)butanoyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(dimethylamino)butanoyl]-2-(pyridin-2-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: 0
• LogD (pH = 5.5): -1.674316
• LogD (pH = 7.4): 0.113182984
• Log P: 0.87266487
• 摩尔折射率: 105.8018 cm^3
• 极化性: 41.378094 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.43
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5