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

• ChemBase编号: 514296
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nc[nH]1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4O/c1-14-19(23-13-22-14)12-25-11-18(15-3-5-17(26-2)6-4-15)21-20(25)16-7-9-24(21)10-8-16/h3-6,13,16,18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20+,21+/m0/s1
• InChIKey: VKFLFHJSMLSBTH-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3256614
• LogD (pH = 7.4): -0.60804355
• Log P: 1.626851
• 摩尔折射率: 103.536 cm^3
• 极化性: 40.225006 Å^3
• 极化表面积: 44.39 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: 1.67
• LOG S: -2.19
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4