(2R,3R,6R)-5-(2-ethoxypyridine-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 839778
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2c(nccc2)OCC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-2-28-22-18(9-6-12-24-22)23(27)26-15-19(16-7-4-3-5-8-16)21-20(26)17-10-13-25(21)14-11-17/h3-9,12,17,19-21H,2,10-11,13-15H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: KKXQAFOKRTYXCF-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-ethoxypyridine-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethoxypyridine-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethoxypyridin-3-yl)carbonyl]-3-phenyloctahydro-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): 0.24746712
• LogD (pH = 7.4): 2.0180707
• Log P: 2.7841384
• 摩尔折射率: 109.3465 cm^3
• 极化性: 42.136353 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.76
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4