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

• ChemBase编号: 387573
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1nc(ccc1)C)CCc1ncccc1
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-5-4-7-16(21-14)11-22-12-17-18(13-22)25-19(24)23(17)10-8-15-6-2-3-9-20-15/h2-7,9,17-18H,8,10-13H2,1H3/t17-,18+/m0/s1
• InChIKey: GCVOZQBKKGPZEK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(6-methylpyridin-2-yl)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-[(6-methylpyridin-2-yl)methyl]-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(6-methyl-2-pyridinyl)methyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80395675
• LogD (pH = 7.4): 1.3626986
• Log P: 1.3764118
• 摩尔折射率: 92.4623 cm^3
• 极化性: 36.590466 Å^3
• 极化表面积: 58.56 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: 1.42
• LOG S: -2.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5