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

• ChemBase编号: 200897
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c12oc(=O)c3c(c2ccc(c1CN[C@H](C(=O)O)CC(C)C)O)CCCC3
• Canonical SMILES: CC(C[C@@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C20H25NO5/c1-11(2)9-16(19(23)24)21-10-15-17(22)8-7-13-12-5-3-4-6-14(12)20(25)26-18(13)15/h7-8,11,16,21-22H,3-6,9-10H2,1-2H3,(H,23,24)/t16-/m0/s1
• InChIKey: PTFLFGVMVRNUKD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid

登记号

• PubChem SID: 164256807
• PubChem CID: 16399739

理论计算性质

• Acid pKa: 1.2723767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.954278
• LogD (pH = 7.4): 0.13376784
• Log P: 0.98618466
• 摩尔折射率: 97.0685 cm^3
• 极化性: 37.881454 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds