5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 474993
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C15H21N3O3/c1-14(2)4-9-5-15(3,6-14)7-18(9)12(19)10-11(13(20)21)17-8-16-10/h8-9H,4-7H2,1-3H3,(H,16,17)(H,20,21)/t9-,15-/m1/s1
• InChIKey: JCVMPVXWLKWSMX-RFAUZJTJSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3261921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38712704
• LogD (pH = 7.4): -1.7852247
• Log P: 0.926068
• 摩尔折射率: 77.2213 cm^3
• 极化性: 29.343811 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.03
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2