(3E)-2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}-5,5-dimethylhex-3-enoic acid

• ChemBase编号: 775393
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C(=C\C(C)(C)C)/C(C(=O)O)N(CCn1cncc1)C
• Canonical SMILES: CN(C(C(=O)O)/C=C/C(C)(C)C)CCn1cncc1
• InChI: InChI=1S/C14H23N3O2/c1-14(2,3)6-5-12(13(18)19)16(4)9-10-17-8-7-15-11-17/h5-8,11-12H,9-10H2,1-4H3,(H,18,19)/b6-5+
• InChIKey: WBJANNCWGBHZIL-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-{[2-(1H-imidazol-1-yl)ethyl](methyl)amino}-5,5-dimethylhex-3-enoic acid
• IUPAC传统名: (3E)-2-{[2-(imidazol-1-yl)ethyl](methyl)amino}-5,5-dimethylhex-3-enoic acid
• 别名: (3E)-2-[[2-(1H-imidazol-1-yl)ethyl](methyl)amino]-5,5-dimethylhex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.7030395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2862787
• LogD (pH = 7.4): -0.7221087
• Log P: -0.69440204
• 摩尔折射率: 76.2194 cm^3
• 极化性: 29.116232 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7