(3E)-5,5-dimethyl-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}hex-3-enoic acid

• ChemBase编号: 448327
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: n1c([nH]cc1C)CN(C(/C=C/C(C)(C)C)C(=O)O)C
• Canonical SMILES: CN(C(C(=O)O)/C=C/C(C)(C)C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C14H23N3O2/c1-10-8-15-12(16-10)9-17(5)11(13(18)19)6-7-14(2,3)4/h6-8,11H,9H2,1-5H3,(H,15,16)(H,18,19)/b7-6+
• InChIKey: PINQPCIAMKPOKY-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5,5-dimethyl-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}hex-3-enoic acid
• IUPAC传统名: (3E)-5,5-dimethyl-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}hex-3-enoic acid
• 别名: (3E)-5,5-dimethyl-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}hex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 3.1313145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18452232
• LogD (pH = 7.4): -0.86004245
• Log P: 0.17361104
• 摩尔折射率: 75.7648 cm^3
• 极化性: 29.11885 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -5.9
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6