(2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 204126
• 分子式: C30H30N2O6
• 平均质量: 514.569
• 单一同位素质量: 514.21038669
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H30N2O6/c1-15-19-11-21-22(30(3,4)5)14-37-26(21)16(2)27(19)38-29(36)20(15)12-25(33)32-24(28(34)35)10-17-13-31-23-9-7-6-8-18(17)23/h6-9,11,13-14,24,31H,10,12H2,1-5H3,(H,32,33)(H,34,35)/t24-/m0/s1
• InChIKey: WSJUUOXAKIXAMP-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164260036
• PubChem CID: 1767858

理论计算性质

• Acid pKa: 3.6433673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1852965
• LogD (pH = 7.4): 1.7113922
• Log P: 5.038802
• 摩尔折射率: 142.0052 cm^3
• 极化性: 56.68664 Å^3
• 极化表面积: 121.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds