(2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 680608
• 分子式: C14H18N6O3
• 平均质量: 318.33112
• 单一同位素质量: 318.14403847
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc(n2nnnc2)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCC[C@H]2CO)cc(c1)n1cnnn1
• InChI: InChI=1S/C14H18N6O3/c1-23-13-6-10(5-12(7-13)20-9-15-17-18-20)16-14(22)19-4-2-3-11(19)8-21/h5-7,9,11,21H,2-4,8H2,1H3,(H,16,22)/t11-/m0/s1
• InChIKey: GUZJFHPSHUCRNG-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.020021705
• LogD (pH = 7.4): -0.020023359
• Log P: -0.020021621
• 摩尔折射率: 86.2927 cm^3
• 极化性: 31.524487 Å^3
• 极化表面积: 105.4 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: -0.41
• LOG S: -2.48
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4