(1r,4r)-4-{[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 552326
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: c1(C(C(=O)NC[C@H]2CC[C@H](C(=O)N)CC2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N)C
• InChI: InChI=1S/C18H26FN3O2/c1-22(2)16(14-5-3-4-6-15(14)19)18(24)21-11-12-7-9-13(10-8-12)17(20)23/h3-6,12-13,16H,7-11H2,1-2H3,(H2,20,23)(H,21,24)/t12-,13-,16?
• InChIKey: HWPWXOVUHZVVSG-RRNIMWOJSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-{[2-(dimethylamino)-2-(2-fluorophenyl)acetamido]methyl}cyclohexane-1-carboxamide
• 别名: trans-4-({[(dimethylamino)(2-fluorophenyl)acetyl]amino}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.467813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88429576
• LogD (pH = 7.4): 1.6652166
• Log P: 1.6941028
• 摩尔折射率: 91.173 cm^3
• 极化性: 35.309574 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6