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

• ChemBase编号: 196309
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: c12c3c(oc(=O)c1CCCC2)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)cc2c1c1CCCCc1c(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H33NO6/c1-14(2)11-18(26-24(29)32-25(4,5)6)23(28)31-20-13-15(3)12-19-21(20)16-9-7-8-10-17(16)22(27)30-19/h12-14,18H,7-11H2,1-6H3,(H,26,29)/t18-/m0/s1
• InChIKey: ZOLCSTLPKCEHCB-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252219
• PubChem CID: 1800549

理论计算性质

• Acid pKa: 13.209388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4152403
• LogD (pH = 7.4): 5.41524
• Log P: 5.4152403
• 摩尔折射率: 120.1613 cm^3
• 极化性: 47.025066 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