(3S,4R)-1-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 669817
• 分子式: C19H19NO7
• 平均质量: 373.35666
• 单一同位素质量: 373.11615195
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1OC
• InChI: InChI=1S/C19H19NO7/c1-25-15-6-4-3-5-11(15)12-8-20(9-13(12)19(23)24)18(22)16-7-14(21)17(26-2)10-27-16/h3-7,10,12-13H,8-9H2,1-2H3,(H,23,24)/t12-,13+/m0/s1
• InChIKey: XMJOSHBHWHNQLY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-methoxy-4-oxopyran-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8530369
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.80022216
• LogD (pH = 7.4): -2.3864498
• Log P: 0.8507736
• 摩尔折射率: 96.2317 cm^3
• 极化性: 36.293373 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.08
• 极化表面积: 106.28 Å^2
• 可自由旋转的化学键: 5