(2R,3R,6R)-5-(2-methoxypyridine-3-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 579995
• 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)OC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: COc1ncccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)19-14-26(20-17-9-12-25(13-10-17)21(19)20)23(27)18-4-3-11-24-22(18)28-2/h3-8,11,17,19-21H,9-10,12-14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: KAIOCGSJPFZDLE-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-methoxypyridine-3-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-methoxypyridine-3-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-methoxypyridin-3-yl)carbonyl]-3-(4-methylphenyl)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): 0.3713942
• LogD (pH = 7.4): 2.143918
• Log P: 2.9407518
• 摩尔折射率: 109.6391 cm^3
• 极化性: 42.0587 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3