N-cyclopentyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 375715
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)NC1CCCC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-24-16-22(15-19(20(24)26)17-7-3-2-4-8-17)11-13-25(14-12-22)21(27)23-18-9-5-6-10-18/h2-4,7-8,18-19H,5-6,9-16H2,1H3,(H,23,27)
• InChIKey: VFRGUSSYSHUWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-cyclopentyl-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.287506
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.223229
• LogD (pH = 7.4): 2.22323
• Log P: 2.22323
• 摩尔折射率: 106.0775 cm^3
• 极化性: 41.156982 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: 3.11
• LOG S: -4.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2