1-(4-fluorophenyl)-2,2-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]cyclopropane-1-carboxamide

• ChemBase编号: 688413
• 分子式: C18H24FNO2
• 平均质量: 305.3870632
• 单一同位素质量: 305.17910723
• SMILES: C1(C(C1)(C)C)(C(=O)N[C@@H]1CC[C@H](CC1)O)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FNO2/c1-17(2)11-18(17,12-3-5-13(19)6-4-12)16(22)20-14-7-9-15(21)10-8-14/h3-6,14-15,21H,7-11H2,1-2H3,(H,20,22)/t14-,15-,18?
• InChIKey: GYEWRGNKYYENHW-OSPTYYIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[(1r,4r)-4-hydroxycyclohexyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(trans-4-hydroxycyclohexyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7238245
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8053222
• LogD (pH = 7.4): 2.8053224
• Log P: 2.8053224
• 摩尔折射率: 83.2816 cm^3
• 极化性: 32.457237 Å^3
• 极化表面积: 49.33 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: 2
• Log P: 2.37
• LOG S: -3.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3