4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}butanamide

• ChemBase编号: 580096
• 分子式: C16H20F2N6O
• 平均质量: 350.3664064
• 单一同位素质量: 350.16666573
• SMILES: n1c(nnn1CCCC(=O)NC[C@H]1NC[C@H](C1)F)c1ccc(cc1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C16H20F2N6O/c17-12-5-3-11(4-6-12)16-21-23-24(22-16)7-1-2-15(25)20-10-14-8-13(18)9-19-14/h3-6,13-14,19H,1-2,7-10H2,(H,20,25)/t13-,14-/m0/s1
• InChIKey: CAVZFUSODQHOIA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}butanamide
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}butanamide
• 别名: 4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.939213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5055228
• LogD (pH = 7.4): 0.080863856
• Log P: 1.5667521
• 摩尔折射率: 110.6719 cm^3
• 极化性: 33.6957 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.4
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7