(3aR,6aS)-5-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 721623
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)C
• InChI: InChI=1S/C17H21N3O5/c1-4-20-10(3)5-9(2)12(15(20)23)14(22)19-6-11-13(21)18-7-17(11,8-19)16(24)25/h5,11H,4,6-8H2,1-3H3,(H,18,21)(H,24,25)/t11-,17+/m0/s1
• InChIKey: PFEVHNHLBRPFRD-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -4.589958
• Log P: -1.3559124
• 摩尔折射率: 89.9277 cm^3
• 极化性: 33.64083 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.859529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0006697

Provided by Chembridge

• Log P: -1.1
• LOG S: -2.1
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2