(2S)-N-[2-(1H-indol-3-yl)ethyl]-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 198269
• 分子式: C28H34N4O4S
• 平均质量: 522.65896
• 单一同位素质量: 522.23007659
• SMILES: S(=O)(=O)(N1CCC(C(=O)N2[C@H](C(=O)NCCc3c[nH]c4c3cccc4)CCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H34N4O4S/c1-20-8-10-23(11-9-20)37(35,36)31-17-13-21(14-18-31)28(34)32-16-4-7-26(32)27(33)29-15-12-22-19-30-25-6-3-2-5-24(22)25/h2-3,5-6,8-11,19,21,26,30H,4,7,12-18H2,1H3,(H,29,33)/t26-/m0/s1
• InChIKey: QYDXVBGVULNLOC-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[2-(1H-indol-3-yl)ethyl]-1-[1-(4-methylbenzenesulfonyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164254179
• PubChem CID: 16399143

理论计算性质

• Acid pKa: 15.123927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8779366
• LogD (pH = 7.4): 2.877937
• Log P: 2.877937
• 摩尔折射率: 143.5919 cm^3
• 极化性: 57.05702 Å^3
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 6
• 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