2-(cyclopropylmethyl)-9-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 523427
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-15-3-6-17(19(26)22(15)2)20(27)23-11-9-21(10-12-23)8-7-18(25)24(14-21)13-16-4-5-16/h3,6,16H,4-5,7-14H2,1-2H3
• InChIKey: GGDZXZKNFFVYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33538288
• LogD (pH = 7.4): 0.3353839
• Log P: 0.3353839
• 摩尔折射率: 105.5551 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3