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

• ChemBase编号: 567292
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1n(ccn1)CC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccn1CC
• InChI: InChI=1S/C22H30N4O/c1-3-24-13-10-23-20(24)15-26-14-19(16-4-6-18(27-2)7-5-16)22-21(26)17-8-11-25(22)12-9-17/h4-7,10,13,17,19,21-22H,3,8-9,11-12,14-15H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: XNXNFAYOPIWZKC-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1-ethylimidazol-2-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3786167
• LogD (pH = 7.4): 0.49754563
• Log P: 2.2291303
• 摩尔折射率: 108.0393 cm^3
• 极化性: 42.064342 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.12
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5