(3aR,6aS)-5-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 721840
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(C(=O)c2nn(c(=O)cc2)C)C1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(=O)n(n1)C)C(=O)O
• InChI: InChI=1S/C16H20N4O5/c1-3-6-19-8-16(15(24)25)9-20(7-10(16)13(19)22)14(23)11-4-5-12(21)18(2)17-11/h4-5,10H,3,6-9H2,1-2H3,(H,24,25)/t10-,16+/m0/s1
• InChIKey: CABQTLRSQBZHEV-MGPLVRAMSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(1-methyl-6-oxopyridazine-3-carbonyl)-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.026101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4809988
• LogD (pH = 7.4): -4.140466
• Log P: -0.9965564
• 摩尔折射率: 87.36 cm^3
• 极化性: 32.824875 Å^3
• 极化表面积: 110.59 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.85
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 4