4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

• ChemBase编号: 543957
• 分子式: C17H23FN6O2
• 平均质量: 362.4019232
• 单一同位素质量: 362.18665223
• SMILES: n1c(nnn1CCCC(=O)N[C@@H]1C[C@H](N(C1)C)CO)c1ccc(cc1)F
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN6O2/c1-23-10-14(9-15(23)11-25)19-16(26)3-2-8-24-21-17(20-22-24)12-4-6-13(18)7-5-12/h4-7,14-15,25H,2-3,8-11H2,1H3,(H,19,26)/t14-,15+/m1/s1
• InChIKey: NDGJDFHASPAQLL-CABCVRRESA-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-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
• 别名: 4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 14.884595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.429148
• LogD (pH = 7.4): 0.35204452
• Log P: 1.0979804
• 摩尔折射率: 117.6587 cm^3
• 极化性: 36.41758 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7