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

• ChemBase编号: 669631
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(CC2)(CN(C)C)O)cc1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C16H22N6O2/c1-20(2)10-16(24)8-9-22(11-16)15(23)13-6-4-12(5-7-13)14-17-19-21(3)18-14/h4-7,24H,8-11H2,1-3H3
• InChIKey: MVBFJDCKUDOTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[4-(2-methyl-2H-tetrazol-5-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): -2.7483487
• LogD (pH = 7.4): -1.0881966
• Log P: 0.5113687
• 摩尔折射率: 114.2756 cm^3
• 极化性: 34.58254 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: -1.0
• LOG S: -2.06
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4