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

• ChemBase编号: 823048
• 分子式: C22H27N3
• 平均质量: 333.46988
• 单一同位素质量: 333.22049788
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3/c1-16-5-7-17(8-6-16)20-15-25(14-19-4-2-3-11-23-19)21-18-9-12-24(13-10-18)22(20)21/h2-8,11,18,20-22H,9-10,12-15H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: TXVKGCDLFLPJCV-BHDDXSALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36051065
• LogD (pH = 7.4): 1.1759857
• Log P: 3.2288418
• 摩尔折射率: 102.0111 cm^3
• 极化性: 40.03997 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3