methyl (2R)-3-(1H-indol-3-yl)-2-{[1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}propanoate

• ChemBase编号: 183345
• 分子式: C27H32N2O11
• 平均质量: 560.54978
• 单一同位素质量: 560.20060985
• SMILES: C1(C(=O)N[C@@H](C(=O)OC)Cc2c[nH]c3c2cccc3)(CC(C(C(C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C1(OC(=O)C)CC(OC(=O)C)C(C(C1)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H32N2O11/c1-14(30)37-22-11-27(40-17(4)33,12-23(38-15(2)31)24(22)39-16(3)32)26(35)29-21(25(34)36-5)10-18-13-28-20-9-7-6-8-19(18)20/h6-9,13,21-24,28H,10-12H2,1-5H3,(H,29,35)/t21-,22?,23?,24?,27?/m1/s1
• InChIKey: HQJMMMNUCZFHGX-IMDGPYFBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-(1H-indol-3-yl)-2-{[1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}propanoate
• IUPAC传统名: methyl (2R)-3-(1H-indol-3-yl)-2-{[1,3,4,5-tetrakis(acetyloxy)cyclohexyl]formamido}propanoate

登记号

• PubChem SID: 164239255
• PubChem CID: 16395681

理论计算性质

• Acid pKa: 11.828696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43367505
• LogD (pH = 7.4): 0.4336609
• Log P: 0.43367523
• 摩尔折射率: 134.0832 cm^3
• 极化性: 54.986397 Å^3
• 极化表面积: 176.39 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds