(2S,4S)-4-amino-1-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 513306
• 分子式: C15H18FN7O2
• 平均质量: 347.3475232
• 单一同位素质量: 347.15060107
• SMILES: N1(C(=O)Cn2nc(nn2)c2ccc(cc2)F)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1nnc(n1)c1ccc(cc1)F)N
• InChI: InChI=1S/C15H18FN7O2/c1-18-15(25)12-6-11(17)7-22(12)13(24)8-23-20-14(19-21-23)9-2-4-10(16)5-3-9/h2-5,11-12H,6-8,17H2,1H3,(H,18,25)/t11-,12-/m0/s1
• InChIKey: XHKCHTLGXYBGJH-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]acetyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.11113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.235845
• LogD (pH = 7.4): -1.902852
• Log P: -0.1575695
• 摩尔折射率: 109.618 cm^3
• 极化性: 33.379917 Å^3
• 极化表面积: 119.03 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: 2
• Log P: -0.38
• LOG S: -2.72
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4