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

• ChemBase编号: 338827
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [C@@]12([C@H](CN(C(=O)C3=NNC(=O)CC3)C1)CN(C2)Cc1ccc(cc1)C)C(=O)O
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-13-2-4-14(5-3-13)8-23-9-15-10-24(12-20(15,11-23)19(27)28)18(26)16-6-7-17(25)22-21-16/h2-5,15H,6-12H2,1H3,(H,22,25)(H,27,28)/t15-,20-/m0/s1
• InChIKey: BNKWHDPVXSUPBH-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(4-methylphenyl)methyl]-5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(4-methylphenyl)methyl]-5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(4-methylbenzyl)-5-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1679928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0596364
• LogD (pH = 7.4): -2.060867
• Log P: -2.0585718
• 摩尔折射率: 102.1013 cm^3
• 极化性: 39.083122 Å^3
• 极化表面积: 102.31 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: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.7
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4