4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 196244
• 分子式: C30H32N2O6
• 平均质量: 516.58488
• 单一同位素质量: 516.22603675
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2)CCCC3
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H32N2O6/c1-17-25(14-13-21-20-10-5-6-11-22(20)27(33)37-26(17)21)36-28(34)24(32-29(35)38-30(2,3)4)15-18-16-31-23-12-8-7-9-19(18)23/h7-9,12-14,16,24,31H,5-6,10-11,15H2,1-4H3,(H,32,35)/t24-/m0/s1
• InChIKey: BTHHJBBWYSGZFQ-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164252154
• PubChem CID: 1800401

理论计算性质

• Acid pKa: 13.058137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.9162188
• LogD (pH = 7.4): 5.916218
• Log P: 5.9162188
• 摩尔折射率: 142.1932 cm^3
• 极化性: 56.270157 Å^3
• 极化表面积: 106.72 Å^2
• 可自由旋转的化学键: 8
• 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