2-(cyclopropylmethyl)-N-(2,5-dimethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 544157
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC2CC2)CC1)Nc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-16-3-4-17(2)19(13-16)23-21(27)24-11-9-22(10-12-24)8-7-20(26)25(15-22)14-18-5-6-18/h3-4,13,18H,5-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: MGAQBVQUPBOPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(2,5-dimethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(2,5-dimethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(cyclopropylmethyl)-N-(2,5-dimethylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.605064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0167258
• LogD (pH = 7.4): 3.016726
• Log P: 3.0167263
• 摩尔折射率: 108.5776 cm^3
• 极化性: 40.992985 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3