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

• ChemBase编号: 520379
• 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(CCC(=O)NC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CNC(=O)CCN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-23-20(26)9-12-24-13-10-22(11-14-24)15-19(17-5-3-2-4-6-17)21(27)25(16-22)18-7-8-18/h2-6,18-19H,7-16H2,1H3,(H,23,26)
• InChIKey: YJKYHSRRVCXGHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9856474
• LogD (pH = 7.4): -0.57501566
• Log P: 1.3487971
• 摩尔折射率: 106.5338 cm^3
• 极化性: 41.54803 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: 1.55
• LOG S: -3.22
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5