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

• ChemBase编号: 690410
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N[C@@H]1[C@H](C(=O)N)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)10-9-12-5-3-6-13(11-12)17(22)20-15-8-4-7-14(15)16(19)21/h3,5-6,11,14-15,23H,4,7-10H2,1-2H3,(H2,19,21)(H,20,22)/t14-,15+/m1/s1
• InChIKey: BZMWWEHFIHFOTN-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.907297
• 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: 34.445087 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