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

• ChemBase编号: 831783
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N[C@@H]1[C@H](CO)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2,22)10-9-13-5-3-6-14(11-13)17(21)19-16-8-4-7-15(16)12-20/h3,5-6,11,15-16,20,22H,4,7-10,12H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: AFQZHICQWIEUPC-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.819504
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0351465
• LogD (pH = 7.4): 2.0351467
• Log P: 2.0351467
• 摩尔折射率: 87.9767 cm^3
• 极化性: 33.848625 Å^3
• 极化表面积: 69.56 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: 1.5
• LOG S: -2.71
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6