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

• ChemBase编号: 506693
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H25N3O2/c1-14-2-4-15(5-3-14)18-13-25(22(27)17-6-7-19(26)23-12-17)20-16-8-10-24(11-9-16)21(18)20/h2-7,12,16,18,20-21H,8-11,13H2,1H3,(H,23,26)/t18-,20+,21+/m0/s1
• InChIKey: QYLBNKNAWRKPLK-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.590449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3238903
• LogD (pH = 7.4): 0.42889938
• Log P: 1.5427251
• 摩尔折射率: 105.7496 cm^3
• 极化性: 40.260128 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: 1.5
• LOG S: -3.13
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2