2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(1-cyclooctylpyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 659446
• 分子式: C16H29N7O
• 平均质量: 335.44776
• 单一同位素质量: 335.24335858
• SMILES: n1(c(nnn1)N)CC(=O)NCC1CN(CC1)C1CCCCCCC1
• Canonical SMILES: O=C(Cn1nnnc1N)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C16H29N7O/c17-16-19-20-21-23(16)12-15(24)18-10-13-8-9-22(11-13)14-6-4-2-1-3-5-7-14/h13-14H,1-12H2,(H,18,24)(H2,17,19,21)
• InChIKey: GHCQVHQIFDJNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(1-cyclooctylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(1-cyclooctylpyrrolidin-3-yl)methyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-[(1-cyclooctylpyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.333428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6119514
• LogD (pH = 7.4): -2.0720792
• Log P: 0.87555534
• 摩尔折射率: 106.2973 cm^3
• 极化性: 35.45617 Å^3
• 极化表面积: 101.96 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.66
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5