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

• ChemBase编号: 652681
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C18H25FN2O3/c1-21(2)16(13-7-9-15(19)10-8-13)17(22)20-11-12-3-5-14(6-4-12)18(23)24/h7-10,12,14,16H,3-6,11H2,1-2H3,(H,20,22)(H,23,24)/t12-,14-,16?
• InChIKey: AVIAGLSNINOMDS-OFCDMGMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0009365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07118559
• LogD (pH = 7.4): -0.48448902
• Log P: -0.087023966
• 摩尔折射率: 89.3508 cm^3
• 极化性: 34.63274 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6