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

• ChemBase编号: 509592
• 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)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C22H25N3O3/c1-28-17-5-2-14(3-6-17)18-13-25(22(27)16-4-7-19(26)23-12-16)20-15-8-10-24(11-9-15)21(18)20/h2-7,12,15,18,20-21H,8-11,13H2,1H3,(H,23,26)/t18-,20+,21+/m0/s1
• InChIKey: XVWATWXHSJXUQZ-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-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-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)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: 10.589283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8475368
• LogD (pH = 7.4): -0.076100506
• Log P: 0.8716324
• 摩尔折射率: 107.1716 cm^3
• 极化性: 41.01601 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: 0.96
• LOG S: -2.79
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3