(1S,2R)-N1-butyl-N1-[(4-fluorophenyl)methyl]-N2-methylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 720428
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NC)CCCC1)N(Cc1ccc(F)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)[C@H]1CCCC[C@H]1C(=O)NC)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O2/c1-3-4-13-23(14-15-9-11-16(21)12-10-15)20(25)18-8-6-5-7-17(18)19(24)22-2/h9-12,17-18H,3-8,13-14H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: RCCDJRGZXZZVDW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-butyl-N1-[(4-fluorophenyl)methyl]-N2-methylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-butyl-N1-[(4-fluorophenyl)methyl]-N2-methylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-butyl-N-(4-fluorobenzyl)-N'-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.634746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3611171
• LogD (pH = 7.4): 3.361118
• Log P: 3.361118
• 摩尔折射率: 97.1229 cm^3
• 极化性: 37.455883 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.99
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7