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

• ChemBase编号: 358502
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-28-19-12-23-17(11-18(19)26)22(27)25-13-16(14-5-3-2-4-6-14)21-20(25)15-7-9-24(21)10-8-15/h2-6,11-12,15-16,20-21H,7-10,13H2,1H3,(H,23,26)/t16-,20+,21+/m0/s1
• InChIKey: NZPJMFMJJFOPQT-ZLGUVYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.250362
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8233585
• LogD (pH = 7.4): 0.87217206
• Log P: 1.1500725
• 摩尔折射率: 108.3042 cm^3
• 极化性: 41.0329 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.51
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3