3-ethyl-5-hydroxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)adamantane-1-carboxamide

• ChemBase编号: 384111
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C12(C(=O)NCc3nnn[nH]3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCc1[nH]nnn1
• InChI: InChI=1S/C15H23N5O2/c1-2-13-3-10-4-14(7-13,9-15(22,5-10)8-13)12(21)16-6-11-17-19-20-18-11/h10,22H,2-9H2,1H3,(H,16,21)(H,17,18,19,20)
• InChIKey: HZAMKVWNDSOUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-hydroxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)adamantane-1-carboxamide
• IUPAC传统名: 3-ethyl-5-hydroxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)adamantane-1-carboxamide
• 别名: 3-ethyl-5-hydroxy-N-(1H-tetrazol-5-ylmethyl)adamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 4.113321
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9218961
• LogD (pH = 7.4): -1.3235363
• Log P: 0.2793477
• 摩尔折射率: 82.0656 cm^3
• 极化性: 30.883005 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -2.82
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 4