N-cyclopropyl-2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 739278
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC(=O)NC1CC1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c27-21(24-18-6-7-18)15-25-12-10-23(11-13-25)14-20(17-4-2-1-3-5-17)22(28)26(16-23)19-8-9-19/h1-5,18-20H,6-16H2,(H,24,27)
• InChIKey: SOAZVBHERUCYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-cyclopropyl-2-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.221754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6006477
• LogD (pH = 7.4): 1.1036891
• Log P: 1.577349
• 摩尔折射率: 109.0456 cm^3
• 极化性: 42.66084 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5