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

• ChemBase编号: 392329
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(nc(c(o1)C)CN1C[C@H]([C@H](C2CC2)C1)C(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C19H21FN2O3/c1-11-17(21-18(25-11)13-4-2-3-5-16(13)20)10-22-8-14(12-6-7-12)15(9-22)19(23)24/h2-5,12,14-15H,6-10H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: QDWJMYGPGBELCH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6373808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008445492
• LogD (pH = 7.4): -0.014391542
• Log P: -0.00539218
• 摩尔折射率: 100.7015 cm^3
• 极化性: 35.193455 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.92
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5