3-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 788511
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C22H28N4/c1-15-4-6-16(7-5-15)19-14-26(13-18-3-2-10-24-22(18)23)20-17-8-11-25(12-9-17)21(19)20/h2-7,10,17,19-21H,8-9,11-14H2,1H3,(H2,23,24)/t19-,20+,21+/m0/s1
• InChIKey: PZFSGNZMPTXRAJ-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• 别名: 3-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9177594
• LogD (pH = 7.4): 0.4296059
• Log P: 2.9129016
• 摩尔折射率: 107.5472 cm^3
• 极化性: 41.160984 Å^3
• 极化表面积: 45.39 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.89
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3