(2R,3R,6R)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 447219
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1n(ccn1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N4/c1-15-3-5-16(6-4-15)18-13-25(14-19-22-9-12-23(19)2)20-17-7-10-24(11-8-17)21(18)20/h3-6,9,12,17-18,20-21H,7-8,10-11,13-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: RMGUYRLXOIJRGC-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-methylphenyl)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): -1.171287
• LogD (pH = 7.4): 0.641366
• Log P: 2.5434148
• 摩尔折射率: 101.8687 cm^3
• 极化性: 39.48499 Å^3
• 极化表面积: 24.3 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: 2.65
• LOG S: -2.91
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3