5-{[(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 726079
• 分子式: C19H21FN4O4
• 平均质量: 388.3928432
• 单一同位素质量: 388.15468339
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(Cc1c(=O)[nH]c(=O)[nH]c1)C2)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H21FN4O4/c20-14-5-3-12(4-6-14)2-1-7-24-15-10-23(11-16(15)28-19(24)27)9-13-8-21-18(26)22-17(13)25/h3-6,8,15-16H,1-2,7,9-11H2,(H2,21,22,25,26)/t15-,16+/m0/s1
• InChIKey: BUAWIZKFPOUOGM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({(3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.67274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0066656442
• LogD (pH = 7.4): 1.1322668
• Log P: 1.209954
• 摩尔折射率: 97.3292 cm^3
• 极化性: 37.471756 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.89
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 6