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

• ChemBase编号: 649501
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(cc(cc1)F)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(F)ccc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C19H20FN3O3/c1-25-17-8-14(20)6-5-13(17)9-22-11-16-18(12-22)26-19(24)23(16)10-15-4-2-3-7-21-15/h2-8,16,18H,9-12H2,1H3/t16-,18+/m0/s1
• InChIKey: LNTFMRUMNQVVSI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(4-fluoro-2-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(4-fluoro-2-methoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(4-fluoro-2-methoxybenzyl)-3-(2-pyridinylmethyl)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): 1.6019983
• LogD (pH = 7.4): 2.116797
• Log P: 2.12926
• 摩尔折射率: 92.5301 cm^3
• 极化性: 36.09541 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.86
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4