(3aS,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole

• ChemBase编号: 785694
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OCC)C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C19H28N2O/c1-3-22-19-10-15-6-4-5-14(15)9-17(19)12-21-11-16-7-8-20(2)18(16)13-21/h9-10,16,18H,3-8,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: OQYYKUUGSQDXOQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-octahydropyrrolo[3,4-b]pyrrole
• IUPAC传统名: (3aS,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-hexahydropyrrolo[3,4-b]pyrrole
• 别名: (3aS,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44745484
• LogD (pH = 7.4): 0.99182296
• Log P: 3.094102
• 摩尔折射率: 91.9642 cm^3
• 极化性: 35.672497 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.91
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4