2-(1-methylpyrrolidin-3-yl)-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 461414
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccccc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)Nc2ccccc2)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-23-12-8-18(15-23)25-16-21(9-7-19(25)26)10-13-24(14-11-21)20(27)22-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3,(H,22,27)
• InChIKey: PMYOCCGEZYPZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpyrrolidin-3-yl)-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(1-methylpyrrolidin-3-yl)-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(1-methylpyrrolidin-3-yl)-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.459781
• LogD (pH = 7.4): 0.3143525
• Log P: 1.1761525
• 摩尔折射率: 107.1389 cm^3
• 极化性: 40.833603 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2