4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazole

• ChemBase编号: 531827
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]2[C@H](C1)CNC2)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C20H27N3O2/c1-12-13(2)19(24-4)6-5-17(12)20-22-18(14(3)25-20)11-23-9-15-7-21-8-16(15)10-23/h5-6,15-16,21H,7-11H2,1-4H3/t15-,16+
• InChIKey: HJGZNUWRVIOTLZ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazole
• 别名: (3aR*,6aS*)-2-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3457656
• LogD (pH = 7.4): -1.0453702
• Log P: 2.221284
• 摩尔折射率: 109.8996 cm^3
• 极化性: 38.879555 Å^3
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.24
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4