3,5-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]adamantane-1-carboxamide

• ChemBase编号: 548915
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C12(C(=O)NCCCc3nnn[nH]3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C17H27N5O/c1-15-6-12-7-16(2,9-15)11-17(8-12,10-15)14(23)18-5-3-4-13-19-21-22-20-13/h12H,3-11H2,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: TWMDYVBQEQOQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]adamantane-1-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]adamantane-1-carboxamide
• 别名: 3,5-dimethyl-N-[3-(1H-tetrazol-5-yl)propyl]adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 4.4443345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9899072
• LogD (pH = 7.4): 0.38272187
• Log P: 1.9757073
• 摩尔折射率: 89.712 cm^3
• 极化性: 33.89717 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.9
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5