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

• ChemBase编号: 739608
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O/c1-3-17-4-7-20(25-14-17)15-27-16-22(18-5-8-21(28-2)9-6-18)24-23(27)19-10-12-26(24)13-11-19/h4-9,14,19,22-24H,3,10-13,15-16H2,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: WUNCTAVEKWZMIC-RBZQAINGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.039334238
• LogD (pH = 7.4): 1.6479406
• Log P: 3.5157392
• 摩尔折射率: 113.0753 cm^3
• 极化性: 44.374588 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5