2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 380227
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H23ClN4O/c21-15-4-2-14(3-5-15)20-22-17-7-8-24(11-18(17)23-20)19(26)12-25-10-13-1-6-16(25)9-13/h2-5,13,16H,1,6-12H2,(H,22,23)/t13-,16+/m1/s1
• InChIKey: BCTJUMYUNDDKIJ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethanone
• 别名: 5-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5237281
• LogD (pH = 7.4): 1.3883191
• Log P: 2.1576135
• 摩尔折射率: 112.4896 cm^3
• 极化性: 40.07211 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3