1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one

• ChemBase编号: 791894
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H22N2O/c20-17(19-10-14-8-18-9-15(14)11-19)7-13-6-5-12-3-1-2-4-16(12)13/h1-4,13-15,18H,5-11H2/t13?,14-,15+
• InChIKey: SHDZTQIOVWDXAU-GOOCMWNKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(2,3-dihydro-1H-inden-1-yl)ethanone
• 别名: (3aR*,6aS*)-2-(2,3-dihydro-1H-inden-1-ylacetyl)octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.0179334
• LogD (pH = 7.4): -1.90627
• Log P: 1.2224618
• 摩尔折射率: 79.6846 cm^3
• 极化性: 31.059643 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.87
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2