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

• ChemBase编号: 564216
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1n[nH]c(n1)CC(=O)NCC1CN(CC1)C1CCCCCCC1
• Canonical SMILES: O=C(Cc1nnn[nH]1)NCC1CCN(C1)C1CCCCCCC1
• InChI: InChI=1S/C16H28N6O/c23-16(10-15-18-20-21-19-15)17-11-13-8-9-22(12-13)14-6-4-2-1-3-5-7-14/h13-14H,1-12H2,(H,17,23)(H,18,19,20,21)
• InChIKey: WCWKNXXCKQAHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.250493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58162135
• LogD (pH = 7.4): -0.5787627
• Log P: -0.5791305
• 摩尔折射率: 91.6078 cm^3
• 极化性: 34.31046 Å^3
• 极化表面积: 86.8 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: 1.59
• LOG S: -2.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5