N-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}acetamide

• ChemBase编号: 638782
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O2/c1-13-3-5-15(6-4-13)17-12-23(18(25)11-21-14(2)24)19-16-7-9-22(10-8-16)20(17)19/h3-6,16-17,19-20H,7-12H2,1-2H3,(H,21,24)/t17-,19+,20+/m0/s1
• InChIKey: WSEPYKYOKBXGOQ-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.235202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0731938
• LogD (pH = 7.4): -0.3144944
• Log P: 0.7621803
• 摩尔折射率: 97.1523 cm^3
• 极化性: 37.78821 Å^3
• 极化表面积: 52.65 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: 1.97
• LOG S: -3.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3