(1R,6S)-3-[2-(1H-imidazol-2-yl)benzoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 431468
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C18H22N4O/c1-21-13-6-7-14(21)12-22(11-8-13)18(23)16-5-3-2-4-15(16)17-19-9-10-20-17/h2-5,9-10,13-14H,6-8,11-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: ABZOYAGNSFOFJZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-3-[2-(1H-imidazol-2-yl)benzoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-[2-(1H-imidazol-2-yl)benzoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[2-(1H-imidazol-2-yl)benzoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 12.354596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0489702
• LogD (pH = 7.4): 0.13562785
• Log P: 1.6099494
• 摩尔折射率: 100.7831 cm^3
• 极化性: 35.04759 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2