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

• ChemBase编号: 545632
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cn(nc1)CC)CCc1ncccc1
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-22-11-14(9-20-22)10-21-12-16-17(13-21)25-18(24)23(16)8-6-15-5-3-4-7-19-15/h3-5,7,9,11,16-17H,2,6,8,10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: CPLGPAUBVGQJMC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-1H-pyrazol-4-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-[(1-ethylpyrazol-4-yl)methyl]-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-1H-pyrazol-4-yl)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): 0.2570829
• LogD (pH = 7.4): 1.1311531
• Log P: 1.1659101
• 摩尔折射率: 104.2019 cm^3
• 极化性: 36.145866 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.02
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5