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

• ChemBase编号: 411746
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1cc(c(cc1)F)F)CCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCCN1CCOCC1)CN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N3O3/c20-15-3-2-14(10-16(15)21)11-23-12-17-18(13-23)27-19(25)24(17)5-1-4-22-6-8-26-9-7-22/h2-3,10,17-18H,1,4-9,11-13H2/t17-,18+/m0/s1
• InChIKey: NAJDWYAEVVDCQC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-3-[3-(morpholin-4-yl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(3,4-difluorobenzyl)-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): -0.027669333
• LogD (pH = 7.4): 1.6106136
• Log P: 1.7014645
• 摩尔折射率: 96.3088 cm^3
• 极化性: 37.154457 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: 1.31
• LOG S: -2.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6