(3S,4R)-4-(3-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 455307
• 分子式: C17H14FN5O3
• 平均质量: 355.3231632
• 单一同位素质量: 355.10806755
• SMILES: N1(C(=O)c2cn3c(nnn3)cc2)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C17H14FN5O3/c18-12-3-1-2-10(6-12)13-8-22(9-14(13)17(25)26)16(24)11-4-5-15-19-20-21-23(15)7-11/h1-7,13-14H,8-9H2,(H,25,26)/t13-,14+/m0/s1
• InChIKey: PMMNNEPLRMNSSU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7262526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24659747
• LogD (pH = 7.4): -1.7678555
• Log P: 1.5268532
• 摩尔折射率: 101.4325 cm^3
• 极化性: 32.78908 Å^3
• 极化表面积: 100.69 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.16
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3