(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 520497
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cnc(nc1)c1occc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H21N3O4/c1-27-18-6-3-2-5-15(18)16-12-24(13-17(16)21(25)26)11-14-9-22-20(23-10-14)19-7-4-8-28-19/h2-10,16-17H,11-13H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: FGIHZINDMCZSII-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1372387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4178488
• LogD (pH = 7.4): -0.4257614
• Log P: -0.41707826
• 摩尔折射率: 113.7237 cm^3
• 极化性: 40.16654 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.63
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6