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

• ChemBase编号: 739886
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H29N3O/c1-14-4-6-15(7-5-14)17-12-23(18(24)13-21(2)3)19-16-8-10-22(11-9-16)20(17)19/h4-7,16-17,19-20H,8-13H2,1-3H3/t17-,19+,20+/m0/s1
• InChIKey: SRQCEGMHUWNRMS-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.790771
• LogD (pH = 7.4): 0.450147
• Log P: 1.758962
• 摩尔折射率: 97.7778 cm^3
• 极化性: 38.11772 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.69
• LOG S: -3.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3