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

• ChemBase编号: 696055
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C23H27N3O3/c1-14-3-8-18(22(27)24-14)23(28)26-13-19(15-4-6-17(29-2)7-5-15)21-20(26)16-9-11-25(21)12-10-16/h3-8,16,19-21H,9-13H2,1-2H3,(H,24,27)/t19-,20+,21+/m0/s1
• InChIKey: BMHUTUYHJNZTIL-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.752848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.493299
• LogD (pH = 7.4): 0.2782092
• Log P: 1.2258943
• 摩尔折射率: 113.0658 cm^3
• 极化性: 42.856174 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: 1.55
• LOG S: -3.39
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3