1-(3-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 658489
• 分子式: C25H30N2O
• 平均质量: 374.5185
• 单一同位素质量: 374.23581359
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H30N2O/c1-17-6-8-20(9-7-17)23-16-27(15-19-4-3-5-22(14-19)18(2)28)24-21-10-12-26(13-11-21)25(23)24/h3-9,14,21,23-25H,10-13,15-16H2,1-2H3/t23-,24+,25+/m0/s1
• InChIKey: YYFZVRARDMNFBC-ISJGIBHGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060509
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45837474
• LogD (pH = 7.4): 1.9008545
• Log P: 3.92269
• 摩尔折射率: 115.093 cm^3
• 极化性: 44.669556 Å^3
• 极化表面积: 23.55 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.98
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4