2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 365132
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(c2c(C#N)ccc(n2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nc(C)ccc1C#N
• InChI: InChI=1S/C23H26N4O/c1-15-3-4-18(13-24)23(25-15)27-14-20(16-5-7-19(28-2)8-6-16)22-21(27)17-9-11-26(22)12-10-17/h3-8,17,20-22H,9-12,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: GZEDNFRXJWCPEG-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.35513243
• LogD (pH = 7.4): 2.1078646
• Log P: 3.2248483
• 摩尔折射率: 110.4678 cm^3
• 极化性: 42.11664 Å^3
• 极化表面积: 52.39 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: 3.69
• LOG S: -4.34
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3