8-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 442981
• 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)Nc1cc(cc(c1)C)C)CCC2)CC1CC1
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H31N3O2/c1-16-10-17(2)12-19(11-16)23-21(27)24-9-3-7-22(14-24)8-6-20(26)25(15-22)13-18-4-5-18/h10-12,18H,3-9,13-15H2,1-2H3,(H,23,27)
• InChIKey: NJDWYFCUGAXSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(cyclopropylmethyl)-N-(3,5-dimethylphenyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432371
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1726332
• LogD (pH = 7.4): 3.1726332
• Log P: 3.1726336
• 摩尔折射率: 108.4236 cm^3
• 极化性: 40.992813 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: 3.05
• LOG S: -4.5
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3