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

• ChemBase编号: 479463
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H26N4O/c1-25-17-4-2-14(3-5-17)18-12-24(11-16-10-21-13-22-16)19-15-6-8-23(9-7-15)20(18)19/h2-5,10,13,15,18-20H,6-9,11-12H2,1H3,(H,21,22)/t18-,19+,20+/m0/s1
• InChIKey: LEWDIMJTXNREEY-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0365474
• LogD (pH = 7.4): -0.22162381
• Log P: 1.6569515
• 摩尔折射率: 98.5448 cm^3
• 极化性: 38.458355 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: 1.21
• LOG S: -1.69
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4