1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 780950
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(CC2)(CN(C)C)O)cc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C16H22N6O2/c1-20(2)10-16(24)7-8-21(11-16)15(23)9-13-3-5-14(6-4-13)22-12-17-18-19-22/h3-6,12,24H,7-11H2,1-2H3
• InChIKey: XBLTVWWFYXJAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.706679
• LogD (pH = 7.4): -2.108771
• Log P: -0.5106589
• 摩尔折射率: 92.6837 cm^3
• 极化性: 34.86947 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 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: -2.3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5