1-ethyl-4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 454043
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-2-24-11-10-18(14-20(24)27)23(28)26-15-19(16-6-4-3-5-7-16)22-21(26)17-8-12-25(22)13-9-17/h3-7,10-11,14,17,19,21-22H,2,8-9,12-13,15H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: BSVUFFUBVZWCCP-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2282273
• LogD (pH = 7.4): 0.53003377
• Log P: 1.6097877
• 摩尔折射率: 110.3537 cm^3
• 极化性: 42.180187 Å^3
• 极化表面积: 43.86 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: 1.92
• LOG S: -3.59
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3