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

• ChemBase编号: 855691
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(cc(cc1)F)F)CCc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C19H19F2N3O2/c20-14-5-4-13(16(21)9-14)10-23-11-17-18(12-23)26-19(25)24(17)8-6-15-3-1-2-7-22-15/h1-5,7,9,17-18H,6,8,10-12H2/t17-,18+/m0/s1
• InChIKey: FLNAZQOSIGLLGM-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2503626
• LogD (pH = 7.4): 2.6585271
• Log P: 2.666646
• 摩尔折射率: 90.9827 cm^3
• 极化性: 35.113583 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.71
• LOG S: -2.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5