3-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 817447
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CC(CC2)(CN(C)C)O)ccc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C16H22N6O2/c1-12-17-18-19-22(12)14-6-4-5-13(9-14)15(23)21-8-7-16(24,11-21)10-20(2)3/h4-6,9,24H,7-8,10-11H2,1-3H3
• InChIKey: VQBHWVZEJUVELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.563776
• LogD (pH = 7.4): -1.9658636
• Log P: -0.3677596
• 摩尔折射率: 93.073 cm^3
• 极化性: 34.581993 Å^3
• 极化表面积: 87.38 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: 1
• Log P: -1.42
• LOG S: -1.71
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4