9-[2-(dimethylamino)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 703361
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1)C(N(C)C)C
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-17(23(2)3)20(27)24-14-9-21(10-15-24)8-4-19(26)25(16-21)13-7-18-5-11-22-12-6-18/h5-6,11-12,17H,4,7-10,13-16H2,1-3H3
• InChIKey: VBGWAOJDZNABBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(dimethylamino)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(dimethylamino)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N,N-dimethylalanyl)-2-(2-pyridin-4-ylethyl)-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): -1.8403724
• LogD (pH = 7.4): 0.00601376
• Log P: 0.5573318
• 摩尔折射率: 106.555 cm^3
• 极化性: 41.37901 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: 0.96
• LOG S: -1.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5