N-[(1S,2R)-2-carbamoylcyclopentyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 600565
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: [C@H]1(C(=O)N)[C@@H](NC(=O)c2ccc(cc2)CCC(O)(C)C)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)11-10-12-6-8-13(9-7-12)17(22)20-15-5-3-4-14(15)16(19)21/h6-9,14-15,23H,3-5,10-11H2,1-2H3,(H2,19,21)(H,20,22)/t14-,15+/m1/s1
• InChIKey: JBYCAPJMQFNAHA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-carbamoylcyclopentyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1S,2R)-2-carbamoylcyclopentyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(1S*,2R*)-2-(aminocarbonyl)cyclopentyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.980331
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6370049
• LogD (pH = 7.4): 1.6370052
• Log P: 1.6370052
• 摩尔折射率: 89.5833 cm^3
• 极化性: 34.445045 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.06
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 6