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

• ChemBase编号: 359298
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cnc(nc1)SC)CCCc1ccc(F)cc1
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2S/c1-28-19-22-9-15(10-23-19)11-24-12-17-18(13-24)27-20(26)25(17)8-2-3-14-4-6-16(21)7-5-14/h4-7,9-10,17-18H,2-3,8,11-13H2,1H3/t17-,18+/m0/s1
• InChIKey: LTZXSAYWKWJJKZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-5-{[2-(methylthio)-5-pyrimidinyl]methyl}hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1666963
• LogD (pH = 7.4): 3.5324714
• Log P: 3.5398545
• 摩尔折射率: 107.4712 cm^3
• 极化性: 41.27718 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6