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

• ChemBase编号: 343289
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)[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)c1cnc[nH]c1=O
• InChI: InChI=1S/C20H22N4O3/c25-14-3-1-2-13(8-14)16-10-24(20(27)15-9-21-11-22-19(15)26)17-12-4-6-23(7-5-12)18(16)17/h1-3,8-9,11-12,16-18,25H,4-7,10H2,(H,21,22,26)/t16-,17+,18+/m0/s1
• InChIKey: LUUFIAYBYDMTPX-RCCFBDPRSA-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]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0160265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.24072
• LogD (pH = 7.4): -0.4798272
• Log P: -0.08718917
• 摩尔折射率: 99.5783 cm^3
• 极化性: 38.248158 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.18
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2