(3S,4R)-4-(2-methoxyphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 858907
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cnc(nc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@H]([C@@H](C1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-6-19-21-9-14(10-22-19)11-23-12-16(17(13-23)20(24)25)15-7-4-5-8-18(15)26-2/h4-5,7-10,16-17H,3,6,11-13H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YEGDUNGAWIWTJU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8497496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24704571
• LogD (pH = 7.4): -0.26377606
• Log P: -0.24700838
• 摩尔折射率: 99.774 cm^3
• 极化性: 38.45403 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.37
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7