(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanamide

• ChemBase编号: 196316
• 分子式: C28H36N4O4S2
• 平均质量: 556.73984
• 单一同位素质量: 556.21779765
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CCSC)CC1)c1ccc(cc1)C
• Canonical SMILES: CSCC[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C28H36N4O4S2/c1-20-7-9-23(10-8-20)38(35,36)32-16-12-21(13-17-32)27(33)31-26(14-18-37-2)28(34)29-15-11-22-19-30-25-6-4-3-5-24(22)25/h3-10,19,21,26,30H,11-18H2,1-2H3,(H,29,34)(H,31,33)/t26-/m0/s1
• InChIKey: YVWNCHQJIKUGDZ-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-{[1-(4-methylbenzenesulfonyl)piperidin-4-yl]formamido}-4-(methylsulfanyl)butanamide

登记号

• PubChem SID: 164252226
• PubChem CID: 16398755

理论计算性质

• Acid pKa: 12.44445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2566993
• LogD (pH = 7.4): 3.2566965
• Log P: 3.2566998
• 摩尔折射率: 152.9915 cm^3
• 极化性: 60.845993 Å^3
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds