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

• ChemBase编号: 417995
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1c(ccc(c1)C)F)CCCN1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1)F
• InChI: InChI=1S/C20H28FN3O3/c1-15-3-4-17(21)16(11-15)12-23-13-18-19(14-23)27-20(25)24(18)6-2-5-22-7-9-26-10-8-22/h3-4,11,18-19H,2,5-10,12-14H2,1H3/t18-,19+/m0/s1
• InChIKey: VZDJKAJINBLKTO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2-fluoro-5-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.099449
• LogD (pH = 7.4): 1.9521415
• Log P: 2.072184
• 摩尔折射率: 101.1336 cm^3
• 极化性: 39.17904 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.49
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6