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

• ChemBase编号: 343455
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(CC(=O)NC)CC2)c1ccccc1
• Canonical SMILES: CNC(=O)CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H31N3O/c1-22-20(25)15-23-11-9-21(10-12-23)13-18(17-5-3-2-4-6-17)14-24(16-21)19-7-8-19/h2-6,18-19H,7-16H2,1H3,(H,22,25)
• InChIKey: HWEAYAAHUJUUQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.678892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5405471
• LogD (pH = 7.4): -0.73119074
• Log P: 1.885671
• 摩尔折射率: 102.106 cm^3
• 极化性: 39.963093 Å^3
• 极化表面积: 35.58 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: 2.91
• LOG S: -4.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4