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

• ChemBase编号: 345653
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cc(ncc1)N
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C22H26N4O/c1-14-2-4-15(5-3-14)18-13-26(22(27)17-6-9-24-19(23)12-17)20-16-7-10-25(11-8-16)21(18)20/h2-6,9,12,16,18,20-21H,7-8,10-11,13H2,1H3,(H2,23,24)/t18-,20+,21+/m0/s1
• InChIKey: MLGORCWBCQXIIL-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.86
• 极化表面积: 62.46 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53431654
• LogD (pH = 7.4): 1.3252404
• Log P: 2.2694972
• 摩尔折射率: 107.8763 cm^3
• 极化性: 40.676235 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2