(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 646673
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: N1(C(=O)C2(CC2)CO)C[C@H]([C@@H](C1)c1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: OCC1(CC1)C(=O)N1C[C@H]([C@@H](C1)c1cccc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C18H23NO6/c1-24-14-5-3-4-11(15(14)25-2)12-8-19(9-13(12)16(21)22)17(23)18(10-20)6-7-18/h3-5,12-13,20H,6-10H2,1-2H3,(H,21,22)/t12-,13+/m0/s1
• InChIKey: HNPCIMWSKXRJPM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[1-(hydroxymethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.003416
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0662172
• LogD (pH = 7.4): -2.7171216
• Log P: 0.43998688
• 摩尔折射率: 89.0541 cm^3
• 极化性: 34.750946 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.03
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6