4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 197255
• 分子式: C27H29NO6
• 平均质量: 463.52226
• 单一同位素质量: 463.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16(2)23(28-27(31)32-15-18-9-5-4-6-10-18)26(30)33-22-14-13-20-19-11-7-8-12-21(19)25(29)34-24(20)17(22)3/h4-6,9-10,13-14,16,23H,7-8,11-12,15H2,1-3H3,(H,28,31)/t23-/m0/s1
• InChIKey: YAGVTFSNGIBHHF-QHCPKHFHSA-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-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164253165
• PubChem CID: 1750731

理论计算性质

• Acid pKa: 12.923879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.719139
• LogD (pH = 7.4): 5.7191377
• Log P: 5.719139
• 摩尔折射率: 126.2903 cm^3
• 极化性: 49.237564 Å^3
• 极化表面积: 90.93 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