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

• ChemBase编号: 195739
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)OCc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-15-21(13-12-19-18-10-6-7-11-20(18)24(28)32-22(15)19)31-23(27)16(2)26-25(29)30-14-17-8-4-3-5-9-17/h3-5,8-9,12-13,16H,6-7,10-11,14H2,1-2H3,(H,26,29)/t16-/m0/s1
• InChIKey: JRKZPZZTNUEWIV-INIZCTEOSA-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}propanoate
• IUPAC传统名: 4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

登记号

• PubChem SID: 164251649
• PubChem CID: 5581013

理论计算性质

• Acid pKa: 12.858585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8316436
• LogD (pH = 7.4): 4.8316426
• Log P: 4.8316436
• 摩尔折射率: 117.2947 cm^3
• 极化性: 45.562252 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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