9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 321225
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c(n(cc1)C)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccn(c2C)C)CCC1=O
• InChI: InChI=1S/C21H32N4O2/c1-16-18(6-11-23(16)3)20(27)24-12-8-21(9-13-24)7-4-19(26)25(15-21)17-5-10-22(2)14-17/h6,11,17H,4-5,7-10,12-15H2,1-3H3
• InChIKey: WRFIOXYUCOIIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1,2-dimethylpyrrole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-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): -2.0101843
• LogD (pH = 7.4): -0.23605019
• Log P: 0.62574947
• 摩尔折射率: 107.4828 cm^3
• 极化性: 40.733437 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.47
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2