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

• ChemBase编号: 358123
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(n(nc1)C)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-15(9-21-22(13)2)10-23-11-17-18(12-23)26-19(25)24(17)8-7-14-3-5-16(20)6-4-14/h3-6,9,17-18H,7-8,10-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WOJXMJCRXCUDMU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1522384
• LogD (pH = 7.4): 2.2666562
• Log P: 2.3392146
• 摩尔折射率: 107.5541 cm^3
• 极化性: 36.645912 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5