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

• ChemBase编号: 786752
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)NCc1c(C)cccc1)CC2)C1CCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)NCc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-18-6-2-3-7-19(18)16-24-22(28)25-14-12-23(13-15-25)11-10-21(27)26(17-23)20-8-4-5-9-20/h2-3,6-7,20H,4-5,8-17H2,1H3,(H,24,28)
• InChIKey: HUYKQJGMXYGZAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.225032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7843332
• LogD (pH = 7.4): 2.784334
• Log P: 2.784334
• 摩尔折射率: 111.0618 cm^3
• 极化性: 42.920868 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: 3.4
• LOG S: -4.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3