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

• ChemBase编号: 681747
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC(=O)NC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CNC(=O)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-22-19(25)14-23-11-9-21(10-12-23)13-18(16-5-3-2-4-6-16)20(26)24(15-21)17-7-8-17/h2-6,17-18H,7-15H2,1H3,(H,22,25)
• InChIKey: KBQNUIZPUZYNEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.456051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0088075
• LogD (pH = 7.4): 0.67731273
• Log P: 1.1117843
• 摩尔折射率: 101.8344 cm^3
• 极化性: 39.70608 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4