2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine

• ChemBase编号: 5042
• 分子式: C24H21N2P
• 平均质量: 368.410701
• 单一同位素质量: 368.14423531
• SMILES: c12c(CCCC1)c(p(c2c1ncccc1)c1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)p1c(c2ccccn2)c2c(c1c1ccccn1)CCCC2
• InChI: InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
• InChIKey: GSKNNHAAFLPYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine
• IUPAC传统名: 2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydroisophosphindol-1-yl]pyridine
• 别名: 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE

登记号

• PubChem SID: 99443864; 160968474
• PubChem CID: 11505541

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.137988
• LogD (pH = 7.4): 5.1561656
• Log P: 5.1564
• 摩尔折射率: 110.3473 cm^3
• 极化性: 46.69275 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

详细说明

DrugBank - DB07393

Drug information: experimental