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

• ChemBase编号: 209808
• 分子式: C20H30N2O5S
• 平均质量: 410.5276
• 单一同位素质量: 410.18754307
• SMILES: S(=O)(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: CC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N2O5S/c1-13(2)18(22-28(26,27)17-10-4-14(3)5-11-17)19(23)21-12-15-6-8-16(9-7-15)20(24)25/h4-5,10-11,13,15-16,18,22H,6-9,12H2,1-3H3,(H,21,23)(H,24,25)/t15-,16-,18-/m0/s1
• InChIKey: ZITLVGFYPDXJQG-BQFCYCMXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265718
• PubChem CID: 1787773

理论计算性质

• Acid pKa: 4.277735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7589618
• LogD (pH = 7.4): 0.024870228
• Log P: 3.004378
• 摩尔折射率: 106.4317 cm^3
• 极化性: 42.34818 Å^3
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds