(3aS,6aS)-2-ethyl-1-oxo-5-(6-phenylpyridazin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 623905
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)c1nnc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc(nn1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-2-22-11-19(18(25)26)12-23(10-14(19)17(22)24)16-9-8-15(20-21-16)13-6-4-3-5-7-13/h3-9,14H,2,10-12H2,1H3,(H,25,26)/t14-,19+/m0/s1
• InChIKey: DWTOWRWNICXICZ-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-1-oxo-5-(6-phenylpyridazin-3-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-ethyl-1-oxo-5-(6-phenylpyridazin-3-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-ethyl-1-oxo-5-(6-phenylpyridazin-3-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.157195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.14317614
• LogD (pH = 7.4): -1.7452215
• Log P: 0.9306969
• 摩尔折射率: 97.3621 cm^3
• 极化性: 37.46979 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.69
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4