7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase编号: 198387
• 分子式: C24H31NO6
• 平均质量: 429.50604
• 单一同位素质量: 429.21513772
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H31NO6/c1-13(2)10-17(25-23(28)31-24(4,5)6)22(27)30-19-12-14(3)11-18-20(19)15-8-7-9-16(15)21(26)29-18/h11-13,17H,7-10H2,1-6H3,(H,25,28)/t17-/m0/s1
• InChIKey: JBBAWHMIWYNKIE-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254297
• PubChem CID: 1802211

理论计算性质

• Acid pKa: 13.166076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9706717
• LogD (pH = 7.4): 4.970671
• Log P: 4.9706717
• 摩尔折射率: 115.5603 cm^3
• 极化性: 45.18875 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: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds