5-({[(1S,2R)-2-(butylcarbamoyl)cyclohexyl]formamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 330344
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: c1(sc(cc1)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1)C(=O)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C18H26N2O4S/c1-2-3-10-19-16(21)13-6-4-5-7-14(13)17(22)20-11-12-8-9-15(25-12)18(23)24/h8-9,13-14H,2-7,10-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: DNDRQMOWRCRHLP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1S,2R)-2-(butylcarbamoyl)cyclohexyl]formamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[(1S,2R)-2-(butylcarbamoyl)cyclohexyl]formamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-{[({(1S*,2R*)-2-[(butylamino)carbonyl]cyclohexyl}carbonyl)amino]methyl}-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3360035
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5489653
• LogD (pH = 7.4): -0.72058904
• Log P: 2.6976438
• 摩尔折射率: 95.94 cm^3
• 极化性: 37.02923 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.45
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8