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

• ChemBase编号: 763147
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H25N3O3/c1-13-5-6-17(21(27)23-13)22(28)25-12-18(15-3-2-4-16(26)11-15)20-19(25)14-7-9-24(20)10-8-14/h2-6,11,14,18-20,26H,7-10,12H2,1H3,(H,23,27)/t18-,19+,20+/m0/s1
• InChIKey: HIPKDBHANWPKNR-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)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: 9.444915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4654022
• LogD (pH = 7.4): 0.30177808
• Log P: 0.8906081
• 摩尔折射率: 108.5835 cm^3
• 极化性: 40.944836 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.15
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2