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

• ChemBase编号: 644581
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)c1occc1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H18N4O3/c24-19(25)16-12-23(11-15(16)14-3-1-5-20-9-14)10-13-7-21-18(22-8-13)17-4-2-6-26-17/h1-9,15-16H,10-12H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: TXGZWHLNEJSXNL-JKSUJKDBSA-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-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.864807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4599006
• LogD (pH = 7.4): -1.4655181
• Log P: -1.4563046
• 摩尔折射率: 105.1036 cm^3
• 极化性: 36.75222 Å^3
• 极化表面积: 92.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.92
• 极化表面积: 92.35 Å^2