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

• ChemBase编号: 612835
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)c2c(=O)[nH]c(=O)[nH]c2)[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)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H22N4O4/c25-13-3-1-2-12(8-13)15-10-24(16-11-4-6-23(7-5-11)17(15)16)19(27)14-9-21-20(28)22-18(14)26/h1-3,8-9,11,15-17,25H,4-7,10H2,(H2,21,22,26,28)/t15-,16+,17+/m0/s1
• InChIKey: WKIJJKAGPDYJFI-GVDBMIGSSA-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]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.904261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.539577
• LogD (pH = 7.4): -0.78336793
• Log P: -0.40344775
• 摩尔折射率: 100.6884 cm^3
• 极化性: 38.763218 Å^3
• 极化表面积: 101.98 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: 3
• Log P: 0.18
• LOG S: -2.87
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 2