(1r,4r)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-{[2-(phenylformamido)acetamido]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 218437
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)[C@H]1CC[C@H](CNC(=O)CNC(=O)c2ccccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)CNC(=O)c1ccccc1)c[nH]2
• InChI: InChI=1S/C28H34N4O4/c1-36-23-11-12-25-24(15-23)22(17-30-25)13-14-29-27(34)21-9-7-19(8-10-21)16-31-26(33)18-32-28(35)20-5-3-2-4-6-20/h2-6,11-12,15,17,19,21,30H,7-10,13-14,16,18H2,1H3,(H,29,34)(H,31,33)(H,32,35)/t19-,21-
• InChIKey: JWKFWGMDPBNXPS-XUTJKUGGSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-{[2-(phenylformamido)acetamido]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-{[2-(phenylformamido)acetamido]methyl}cyclohexane-1-carboxamide

登记号

• PubChem SID: 164274347
• PubChem CID: 16408402

理论计算性质

• Acid pKa: 14.755323
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.6502633
• LogD (pH = 7.4): 2.6502652
• Log P: 2.6502652
• 摩尔折射率: 138.4577 cm^3
• 极化性: 54.2569 Å^3
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 10
• 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