(2R,3R,6R)-3-(4-methoxyphenyl)-5-[(4-methoxypyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 715955
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccc(c1)OC
• InChI: InChI=1S/C23H29N3O2/c1-27-19-5-3-16(4-6-19)21-15-26(14-18-13-20(28-2)7-10-24-18)22-17-8-11-25(12-9-17)23(21)22/h3-7,10,13,17,21-23H,8-9,11-12,14-15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: BTTQUSVDHLUYRQ-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(4-methoxypyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(4-methoxypyridin-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(4-methoxypyridin-2-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0468148
• LogD (pH = 7.4): 0.7243462
• Log P: 2.4000778
• 摩尔折射率: 109.8963 cm^3
• 极化性: 43.263313 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.98
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5