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

• ChemBase编号: 472437
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H23N3O3/c25-16-3-1-2-14(10-16)17-12-24(21(27)15-4-5-18(26)22-11-15)19-13-6-8-23(9-7-13)20(17)19/h1-5,10-11,13,17,19-20,25H,6-9,12H2,(H,22,26)/t17-,19+,20+/m0/s1
• InChIKey: FBIINRXTTMVOKK-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)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: 9.435607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8196489
• LogD (pH = 7.4): -0.052543297
• Log P: 0.5333046
• 摩尔折射率: 102.6893 cm^3
• 极化性: 39.10543 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: 0.31
• LOG S: -2.86
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2