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

• ChemBase编号: 479534
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)COC)c1ccncc1)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H20N4O3/c1-24-11-16-19-6-12(7-20-16)8-21-9-14(15(10-21)17(22)23)13-2-4-18-5-3-13/h2-7,14-15H,8-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: GECDPHJSYVAAGM-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5912259
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6142454
• LogD (pH = 7.4): -2.6027694
• Log P: -2.5884116
• 摩尔折射率: 88.3794 cm^3
• 极化性: 33.985004 Å^3
• 极化表面积: 88.44 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: -0.86
• LOG S: -1.63
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6