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

• ChemBase编号: 376092
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1n(C2CC2)cnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cncn1C1CC1
• InChI: InChI=1S/C23H30N4O/c1-28-20-6-2-16(3-7-20)21-14-26(13-19-12-24-15-27(19)18-4-5-18)22-17-8-10-25(11-9-17)23(21)22/h2-3,6-7,12,15,17-18,21-23H,4-5,8-11,13-14H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: RIYFGVRPVCDZJE-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(3-cyclopropylimidazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-cyclopropyl-1H-imidazol-5-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): -1.5569893
• LogD (pH = 7.4): 0.014291087
• Log P: 2.1847215
• 摩尔折射率: 111.0524 cm^3
• 极化性: 43.174416 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: 1.53
• LOG S: -2.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5