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

• ChemBase编号: 582823
• 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)Nc1c(C)cccc1)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)Nc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-6-2-5-9-19(17)23-21(27)24-14-12-22(13-15-24)11-10-20(26)25(16-22)18-7-3-4-8-18/h2,5-6,9,18H,3-4,7-8,10-16H2,1H3,(H,23,27)
• InChIKey: IYWHKKVDMJVJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.609079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0774286
• LogD (pH = 7.4): 3.077429
• Log P: 3.0774293
• 摩尔折射率: 108.0076 cm^3
• 极化性: 41.070335 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2