2-(N-methyl-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid

• ChemBase编号: 203084
• 分子式: C21H31N3O6S2
• 平均质量: 485.61734
• 单一同位素质量: 485.16542773
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)CCSC)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N(CC(=O)O)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O6S2/c1-15-4-6-17(7-5-15)32(29,30)22-18(10-13-31-3)21(28)24-11-8-16(9-12-24)20(27)23(2)14-19(25)26/h4-7,16,18,22H,8-14H2,1-3H3,(H,25,26)/t18-/m0/s1
• InChIKey: NGHSRXAFOYURQR-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(N-methyl-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid
• IUPAC传统名: (N-methyl-1-{1-[(2S)-2-(4-methylbenzenesulfonamido)-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)acetic acid

登记号

• PubChem SID: 164258994
• PubChem CID: 16400518

理论计算性质

• Acid pKa: 3.7801566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8749204
• LogD (pH = 7.4): -2.4253438
• Log P: 0.84646297
• 摩尔折射率: 123.5187 cm^3
• 极化性: 48.51739 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 9
• 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