(3S,4R)-4-(3-methoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 821659
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(=O)c2cnccc2)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccnc1
• InChI: InChI=1S/C18H18N2O4/c1-24-14-6-2-4-12(8-14)15-10-20(11-16(15)18(22)23)17(21)13-5-3-7-19-9-13/h2-9,15-16H,10-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: BVVWXTAWFRYMJN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-(pyridin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2099721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5249289
• LogD (pH = 7.4): -2.079233
• Log P: 0.5717191
• 摩尔折射率: 87.4296 cm^3
• 极化性: 33.394695 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.15
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4