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

• ChemBase编号: 819962
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1c(nccc1)N
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccnc1N
• InChI: InChI=1S/C22H28N4O/c1-27-19-7-3-2-6-17(19)18-14-26(13-16-5-4-10-24-22(16)23)20-15-8-11-25(12-9-15)21(18)20/h2-7,10,15,18,20-21H,8-9,11-14H2,1H3,(H2,23,24)/t18-,20+,21+/m0/s1
• InChIKey: FGWRFYCQMVJMOP-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,3R,6R)-3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}pyridin-2-amine
• 别名: 3-{[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3818518
• LogD (pH = 7.4): 0.13680083
• Log P: 2.241809
• 摩尔折射率: 108.9692 cm^3
• 极化性: 41.893642 Å^3
• 极化表面积: 54.62 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: 1
• Log P: 1.99
• LOG S: -2.55
• 极化表面积: 54.62 Å^2
• 可自由旋转的化学键: 4