2-(cyclopropylmethyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 640741
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC2CC2)CC1)N(c1ccccc1)C
• Canonical SMILES: O=C(N(c1ccccc1)C)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c1-22(18-5-3-2-4-6-18)20(26)23-13-11-21(12-14-23)10-9-19(25)24(16-21)15-17-7-8-17/h2-6,17H,7-16H2,1H3
• InChIKey: LHTLWZSWODIDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(cyclopropylmethyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 摩尔折射率: 101.6111 cm^3
• 极化性: 39.305054 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.853949
• LogD (pH = 7.4): 1.8539494
• Log P: 1.8539494

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.23