2-(1-methylpyrrolidin-3-yl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 520115
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cnccc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)CCc2cccnc2)CCC1=O
• InChI: InChI=1S/C22H32N4O2/c1-24-12-7-19(16-24)26-17-22(8-6-21(26)28)9-13-25(14-10-22)20(27)5-4-18-3-2-11-23-15-18/h2-3,11,15,19H,4-10,12-14,16-17H2,1H3
• InChIKey: ULRHNFMGFBDBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(1-methylpyrrolidin-3-yl)-9-(3-pyridin-3-ylpropanoyl)-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): -2.3981557
• LogD (pH = 7.4): -0.53343225
• Log P: 0.3296896
• 摩尔折射率: 109.1731 cm^3
• 极化性: 42.492928 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.86
• LOG S: -1.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4