(1R,6S)-9-methyl-3-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 495438
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c1-24-18-8-9-19(24)14-25(12-11-18)22(27)17-7-10-21-23-20(15-26(21)13-17)16-5-3-2-4-6-16/h2-7,10,13,15,18-19H,8-9,11-12,14H2,1H3/t18-,19+/m0/s1
• InChIKey: VIZWABWDIPWRIY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 6-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-2-phenylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.64641356
• LogD (pH = 7.4): 1.2136809
• Log P: 2.5230284
• 摩尔折射率: 107.3693 cm^3
• 极化性: 41.898556 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.14
• LOG S: -3.66
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2