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

• ChemBase编号: 654641
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2c(=O)cc([nH]c2)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-14-11-19(26)17(12-23-14)22(27)25-13-18(15-5-3-2-4-6-15)21-20(25)16-7-9-24(21)10-8-16/h2-6,11-12,16,18,20-21H,7-10,13H2,1H3,(H,23,26)/t18-,20+,21+/m0/s1
• InChIKey: SRIKCLWPQYTDLH-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(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: 2-methyl-5-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[(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: 12.122312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5823284
• LogD (pH = 7.4): 1.1347456
• Log P: 1.6404554
• 摩尔折射率: 106.1737 cm^3
• 极化性: 40.33776 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2