(1R,2R,6S,7S)-4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 775866
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)c2cn3c(nc(c3)c3ccc(cc3)F)cc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C22H20FN3O2/c23-15-4-1-13(2-5-15)18-12-25-9-14(3-8-21(25)24-18)22(27)26-10-16-17(11-26)20-7-6-19(16)28-20/h1-5,8-9,12,16-17,19-20H,6-7,10-11H2/t16-,17+,19+,20-
• InChIKey: IWNDXKDOTJKWKR-KJWXAFIESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (3aR*,4R*,7S*,7aS*)-2-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}octahydro-1H-4,7-epoxyisoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0770354
• LogD (pH = 7.4): 2.2628386
• Log P: 2.265854
• 摩尔折射率: 103.3041 cm^3
• 极化性: 39.959297 Å^3
• 极化表面积: 46.84 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: 1.31
• LOG S: -3.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2