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

• ChemBase编号: 692033
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: N1(C(=O)c2c3n(nc2)cccc3)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C24H26N4O/c1-16-5-7-17(8-6-16)20-15-27(22-18-9-12-26(13-10-18)23(20)22)24(29)19-14-25-28-11-3-2-4-21(19)28/h2-8,11,14,18,20,22-23H,9-10,12-13,15H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: DNWODCREIVQTHG-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methylphenyl)-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-(4-methylphenyl)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methylphenyl)-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): 0.5153245
• LogD (pH = 7.4): 2.2858305
• Log P: 3.2515752
• 摩尔折射率: 124.9392 cm^3
• 极化性: 44.073647 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: 2.88
• LOG S: -4.48
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2