(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 676951
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H18N2O4/c1-10-7-13(11(2)23-10)16(20)19-8-14(15(9-19)17(21)22)12-3-5-18-6-4-12/h3-7,14-15H,8-9H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: PXBNXDQOBUWMHA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1758256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3817378
• LogD (pH = 7.4): -2.026754
• Log P: -0.09919325
• 摩尔折射率: 83.7792 cm^3
• 极化性: 31.309216 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.18
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3