(3S,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 459446
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc(cc1)OC)F)c1cnccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C18H19FN2O3/c1-24-14-5-4-13(17(19)7-14)9-21-10-15(16(11-21)18(22)23)12-3-2-6-20-8-12/h2-8,15-16H,9-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: GSIWZSBPHDSHRN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-fluoro-4-methoxybenzyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8549757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76898056
• LogD (pH = 7.4): -0.7890915
• Log P: -0.7655964
• 摩尔折射率: 87.3169 cm^3
• 极化性: 33.58172 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.74
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5