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

• ChemBase编号: 551273
• 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)Cc1n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O/c1-23-12-9-22-19(23)14-25-13-18(15-3-5-17(26-2)6-4-15)21-20(25)16-7-10-24(21)11-8-16/h3-6,9,12,16,18,20-21H,7-8,10-11,13-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: RCYYBUZISVHWQV-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]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): -1.743071
• LogD (pH = 7.4): 0.15126042
• Log P: 1.8723222
• 摩尔折射率: 103.2907 cm^3
• 极化性: 40.220722 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 2.11
• LOG S: -2.56
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4