N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 570627
• 分子式: C13H15FN6O2
• 平均质量: 306.2956032
• 单一同位素质量: 306.12405197
• SMILES: n1(nnnc1)c1cc(c(C(=O)NC[C@H]2NC[C@H](C2)F)cc1)O
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C13H15FN6O2/c14-8-3-9(15-5-8)6-16-13(22)11-2-1-10(4-12(11)21)20-7-17-18-19-20/h1-2,4,7-9,15,21H,3,5-6H2,(H,16,22)/t8-,9-/m0/s1
• InChIKey: BKZKMEQFKRUONS-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-hydroxy-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.961027
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.629069
• LogD (pH = 7.4): -1.0972172
• Log P: -0.7377244
• 摩尔折射率: 78.5103 cm^3
• 极化性: 28.919046 Å^3
• 极化表面积: 104.96 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: 3
• Log P: -0.04
• LOG S: -2.13
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 4