1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 558683
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1(C(=O)Cc2ccc(n3nnnc3)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H24N6O2/c1-21(2)8-14-9-22(10-15(14)11-24)17(25)7-13-3-5-16(6-4-13)23-12-18-19-20-23/h3-6,12,14-15,24H,7-11H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DAMZKLILRAHEJZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9503722
• LogD (pH = 7.4): -2.4676378
• Log P: -0.65692616
• 摩尔折射率: 97.7869 cm^3
• 极化性: 36.706924 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.4
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6