methyl (2S,4R)-1-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 574678
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1c2c(oc(=O)c1)cc(c(c2)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(=O)oc2c1cc(C)c(c2)C)O
• InChI: InChI=1S/C18H21NO5/c1-10-4-14-12(6-17(21)24-16(14)5-11(10)2)8-19-9-13(20)7-15(19)18(22)23-3/h4-6,13,15,20H,7-9H2,1-3H3/t13-,15+/m1/s1
• InChIKey: TTZQMALCKRBOFG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.287814
• LogD (pH = 7.4): 1.6249568
• Log P: 1.6315058
• 摩尔折射率: 88.8724 cm^3
• 极化性: 34.32629 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.92
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 4