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

• ChemBase编号: 780816
• 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)CCN(C(=O)NCc1c(C)cccc1)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)NCc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-4-2-3-5-19(17)14-23-21(27)24-12-10-22(11-13-24)9-8-20(26)25(16-22)15-18-6-7-18/h2-5,18H,6-16H2,1H3,(H,23,27)
• InChIKey: ZKMCUTRXPINCNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.188718
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.210209
• LogD (pH = 7.4): 2.2102094
• Log P: 2.2102094
• 摩尔折射率: 106.5906 cm^3
• 极化性: 41.079556 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: 2.81
• LOG S: -4.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4