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

• ChemBase编号: 613225
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)c1cc(ncc1)CO)CCCc1ccc(F)cc1
• Canonical SMILES: OCc1nccc(c1)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O3/c21-15-5-3-14(4-6-15)2-1-9-24-18-11-23(12-19(18)27-20(24)26)17-7-8-22-16(10-17)13-25/h3-8,10,18-19,25H,1-2,9,11-13H2/t18-,19+/m0/s1
• InChIKey: NANFQAPESRSHCL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-[2-(hydroxymethyl)pyridin-4-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[3-(4-fluorophenyl)propyl]-5-[2-(hydroxymethyl)pyridin-4-yl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[3-(4-fluorophenyl)propyl]-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): 0.9843241
• LogD (pH = 7.4): 1.5357324
• Log P: 2.4194586
• 摩尔折射率: 98.1247 cm^3
• 极化性: 37.495056 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6