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

• ChemBase编号: 342774
• 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(Cc1c(n(nc1)CC)C)C2)Cc1ncccc1
• Canonical SMILES: CCn1ncc(c1C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-3-23-13(2)14(8-20-23)9-21-11-16-17(12-21)25-18(24)22(16)10-15-6-4-5-7-19-15/h4-8,16-17H,3,9-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: APQQENWOPJAEGE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-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): 0.17077707
• LogD (pH = 7.4): 1.0872765
• Log P: 1.1284587
• 摩尔折射率: 104.6522 cm^3
• 极化性: 36.067043 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4