8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 847198
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1ccc(cc1)CC)CCC2)CC1CC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-2-17-6-8-19(9-7-17)23-21(27)24-13-3-11-22(15-24)12-10-20(26)25(16-22)14-18-4-5-18/h6-9,18H,2-5,10-16H2,1H3,(H,23,27)
• InChIKey: JMGOXDSWGONJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(cyclopropylmethyl)-N-(4-ethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.76113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1037805
• LogD (pH = 7.4): 3.1037807
• Log P: 3.103781
• 摩尔折射率: 107.9834 cm^3
• 极化性: 41.068542 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: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4