5-phenyl-3-[N-(propan-2-yl)(1s,4s)-4-methylcyclohexaneamido]thiophene-2-carboxylic acid

• ChemBase编号: 5903
• 分子式: C22H27NO3S
• 平均质量: 385.51968
• 单一同位素质量: 385.17116473
• SMILES: [C@H]1(CC[C@H](C(=O)N(c2c(C(=O)O)sc(c2)c2ccccc2)C(C)C)CC1)C
• Canonical SMILES: CC(N(c1cc(sc1C(=O)O)c1ccccc1)C(=O)[C@@H]1CC[C@@H](CC1)C)C
• InChI: InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17+
• InChIKey: RZXQBIKGWSLVEK-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-3-[N-(propan-2-yl)(1s,4s)-4-methylcyclohexaneamido]thiophene-2-carboxylic acid
• IUPAC传统名: 3-[N-isopropyl(1s,4s)-4-methylcyclohexaneamido]-5-phenylthiophene-2-carboxylic acid
• 别名: 3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 99444750; 160969329
• PubChem CID: 503536

理论计算性质

JChem

• Acid pKa: 3.5599835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5293822
• LogD (pH = 7.4): 2.1067328
• Log P: 5.463322
• 摩尔折射率: 108.0215 cm^3
• 极化性: 43.0034 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.68
• LOG S: -5.5
• 溶解度: 1.21e-03 g/l

详细说明

DrugBank - DB08279

Drug information: experimental