(3aS,6aS)-5-(6-methyl-2-propylpyrimidin-4-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 828600
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc(nc(c2)C)CCC)C1)C(=O)O
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-4-6-14-19-12(3)8-15(20-14)22-9-13-16(23)21(7-5-2)10-18(13,11-22)17(24)25/h5,8,13H,2,4,6-7,9-11H2,1,3H3,(H,24,25)/t13-,18+/m0/s1
• InChIKey: DKHGZQYQZWXTJZ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(6-methyl-2-propylpyrimidin-4-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-(6-methyl-2-propylpyrimidin-4-yl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(6-methyl-2-propylpyrimidin-4-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8812594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4627809
• LogD (pH = 7.4): -1.007534
• Log P: -0.45060167
• 摩尔折射率: 94.4137 cm^3
• 极化性: 35.367897 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 6