(3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(2-propylpyrimidin-5-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 606503
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnc(nc1)CCC)CCc1ccc(F)cc1
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN4O2/c1-2-3-20-23-10-16(11-24-20)12-25-13-18-19(14-25)28-21(27)26(18)9-8-15-4-6-17(22)7-5-15/h4-7,10-11,18-19H,2-3,8-9,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: DYSKHIVAJRKFCA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(2-propylpyrimidin-5-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(2-propylpyrimidin-5-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-[(2-propyl-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): 2.7345715
• LogD (pH = 7.4): 3.3793046
• Log P: 3.3986425
• 摩尔折射率: 104.0176 cm^3
• 极化性: 39.9571 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: 3.16
• LOG S: -3.45
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5