(3S,4R)-4-(3-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 730424
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: n1c2n(nc1CN1C[C@H]([C@H](c3cc(F)ccc3)C1)C(=O)O)cccn2
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C17H16FN5O2/c18-12-4-1-3-11(7-12)13-8-22(9-14(13)16(24)25)10-15-20-17-19-5-2-6-23(17)21-15/h1-7,13-14H,8-10H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: YRMWKLFXMYHNOM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8818622
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5507431
• LogD (pH = 7.4): -0.99196386
• Log P: -0.5421309
• 摩尔折射率: 100.0682 cm^3
• 极化性: 33.205177 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.89
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4