(1r,4r)-4-{[(2S,3S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 210472
• 分子式: C21H32N2O5S
• 平均质量: 424.55418
• 单一同位素质量: 424.20319313
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)[C@H](CC)C)c1ccc(cc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H32N2O5S/c1-4-15(3)19(23-29(27,28)18-11-5-14(2)6-12-18)20(24)22-13-16-7-9-17(10-8-16)21(25)26/h5-6,11-12,15-17,19,23H,4,7-10,13H2,1-3H3,(H,22,24)(H,25,26)/t15-,16-,17-,19-/m0/s1
• InChIKey: IJYFLLFOOSORFE-DWRORGKVSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(2S,3S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(2S,3S)-3-methyl-2-(4-methylbenzenesulfonamido)pentanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164266382
• PubChem CID: 7093859

理论计算性质

• Acid pKa: 4.277735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2035303
• LogD (pH = 7.4): 0.46943885
• Log P: 3.4489467
• 摩尔折射率: 111.0327 cm^3
• 极化性: 44.18176 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds