2-cyclopropyl-3-oxo-4-phenyl-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 741181
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)NCCC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-2-12-23-21(27)24-13-10-22(11-14-24)15-19(17-6-4-3-5-7-17)20(26)25(16-22)18-8-9-18/h3-7,18-19H,2,8-16H2,1H3,(H,23,27)
• InChIKey: CJQFDPQCEKJTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-3-oxo-4-phenyl-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-cyclopropyl-3-oxo-4-phenyl-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-cyclopropyl-3-oxo-4-phenyl-N-propyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.406827
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2134223
• LogD (pH = 7.4): 2.2134228
• Log P: 2.2134228
• 摩尔折射率: 106.1481 cm^3
• 极化性: 41.156982 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4