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

• ChemBase编号: 470198
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)c1cc(ncc1)CO)CCc1ccc(F)cc1
• Canonical SMILES: OCc1nccc(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c20-14-3-1-13(2-4-14)6-8-23-17-10-22(11-18(17)26-19(23)25)16-5-7-21-15(9-16)12-24/h1-5,7,9,17-18,24H,6,8,10-12H2/t17-,18+/m0/s1
• InChIKey: CYVDXSZPYYQDDX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5397554
• LogD (pH = 7.4): 1.0911638
• Log P: 1.9748899
• 摩尔折射率: 93.5237 cm^3
• 极化性: 35.663357 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5