1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropan-1-one

• ChemBase编号: 503938
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCC3)(C)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)CCC2)(C)C)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H26N2O2/c1-19(2,18(22)21-9-8-15-11-20-12-17(15)21)23-16-7-6-13-4-3-5-14(13)10-16/h6-7,10,15,17,20H,3-5,8-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JEQIZSVNOPRFFK-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropan-1-one
• 别名: (3aS,6aS)-1-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7012553
• LogD (pH = 7.4): -0.31577677
• Log P: 2.532772
• 摩尔折射率: 90.2856 cm^3
• 极化性: 35.335842 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3