(1r,4r)-4-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 528665
• 分子式: C20H26FNO3
• 平均质量: 347.4237432
• 单一同位素质量: 347.18967192
• SMILES: C1(C(C1)(C)C)(C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FNO3/c1-19(2)12-20(19,15-7-9-16(21)10-8-15)18(25)22-11-13-3-5-14(6-4-13)17(23)24/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,14-,20?
• InChIKey: SABJWVUWHRAAIN-OEVKCDGTSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]formamido}methyl)cyclohexane-1-carboxylic acid
• 别名: trans-4-[({[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1646023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3775537
• LogD (pH = 7.4): 0.6725697
• Log P: 3.729798
• 摩尔折射率: 92.5828 cm^3
• 极化性: 36.05432 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5