(3aS,6aR)-5-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 549681
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(c(cc1)OC)F)CCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1F)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C20H28FN3O4/c1-26-18-4-3-15(11-16(18)21)12-23-13-17-19(14-23)28-20(25)24(17)6-2-5-22-7-9-27-10-8-22/h3-4,11,17,19H,2,5-10,12-14H2,1H3/t17-,19+/m0/s1
• InChIKey: HBIFXKYUWMTKTJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(3-fluoro-4-methoxybenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55934316
• LogD (pH = 7.4): 1.2984179
• Log P: 1.4010913
• 摩尔折射率: 102.5556 cm^3
• 极化性: 39.962692 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.09
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7