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

• ChemBase编号: 657085
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: N1(C(=O)c2c(=O)[nH]c(=O)[nH]c2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H21FN4O3/c21-13-3-1-11(2-4-13)15-10-25(16-12-5-7-24(8-6-12)17(15)16)19(27)14-9-22-20(28)23-18(14)26/h1-4,9,12,15-17H,5-8,10H2,(H2,22,23,26,28)/t15-,16+,17+/m0/s1
• InChIKey: BPUXHSDWEACGHN-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)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: 9.037634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1625798
• LogD (pH = 7.4): -0.39975774
• Log P: 0.08274696
• 摩尔折射率: 98.9239 cm^3
• 极化性: 37.848854 Å^3
• 极化表面积: 81.75 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: 0.97
• LOG S: -2.83
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2