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

• ChemBase编号: 473257
• 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)Cc1c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H28N4/c1-14-3-5-16(6-4-14)18-11-25(12-19-15(2)22-13-23-19)20-17-7-9-24(10-8-17)21(18)20/h3-6,13,17-18,20-21H,7-12H2,1-2H3,(H,22,23)/t18-,20-,21-/m1/s1
• InChIKey: DEYGMLJASBMKNA-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 14.05543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.750803
• LogD (pH = 7.4): -0.1141447
• Log P: 2.2979436
• 摩尔折射率: 102.114 cm^3
• 极化性: 39.489323 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.22
• LOG S: -2.54
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3