(2R,3R,6R)-3-(4-fluorophenyl)-5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 380604
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C24H25FN4O/c1-15-3-2-4-21-26-20(14-28(15)21)24(30)29-13-19(16-5-7-18(25)8-6-16)23-22(29)17-9-11-27(23)12-10-17/h2-8,14,17,19,22-23H,9-13H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: QDEAVESCBUQGER-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(4-fluorophenyl)-5-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3282195
• LogD (pH = 7.4): 2.0846407
• Log P: 2.7226338
• 摩尔折射率: 114.8506 cm^3
• 极化性: 43.0551 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: 3.02
• LOG S: -4.73
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2