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

• ChemBase编号: 652244
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2c3n(nc2)cccc3)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c28-23(18-14-24-27-11-5-4-8-20(18)27)26-15-19(16-6-2-1-3-7-16)22-21(26)17-9-12-25(22)13-10-17/h1-8,11,14,17,19,21-22H,9-10,12-13,15H2/t19-,21+,22+/m0/s1
• InChIKey: OHZBNEAJFDZMRY-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.032484863
• LogD (pH = 7.4): 1.8049219
• Log P: 2.738154
• 摩尔折射率: 119.898 cm^3
• 极化性: 42.307987 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: 2.42
• LOG S: -3.98
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2