3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 816973
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: N1(C(=O)C2NC(=O)c3c(C2)cccc3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H19N3O2/c20-15-13-4-2-1-3-10(13)5-14(18-15)16(21)19-8-11-6-17-7-12(11)9-19/h1-4,11-12,14,17H,5-9H2,(H,18,20)/t11-,12+,14?
• InChIKey: LCSHUYQINPLKFE-ONXXMXGDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-3,4-dihydroisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.792785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.63282
• LogD (pH = 7.4): -3.521155
• Log P: -0.3924252
• 摩尔折射率: 79.103 cm^3
• 极化性: 30.288975 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1