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

• ChemBase编号: 534467
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cnc(nc1)c1occc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H19N3O3/c21-17(22)14-10-20(9-13(14)12-3-4-12)8-11-6-18-16(19-7-11)15-2-1-5-23-15/h1-2,5-7,12-14H,3-4,8-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: RYJUCQIQNXCQBO-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2494266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1225694
• LogD (pH = 7.4): -1.1246221
• Log P: -1.1213431
• 摩尔折射率: 94.5129 cm^3
• 极化性: 32.85893 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.54
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5