(3aS,6aS)-2-cyclobutanecarbonyl-5-(4,6-dimethylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 422647
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1nc(cc(n1)C)C)C2)C(=O)O
• Canonical SMILES: Cc1cc(C)nc(n1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-11-6-12(2)20-17(19-11)22-8-14-7-21(15(23)13-4-3-5-13)9-18(14,10-22)16(24)25/h6,13-14H,3-5,7-10H2,1-2H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: ANNIEITZDYQZGG-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(4,6-dimethylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-(4,6-dimethylpyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(4,6-dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9471712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7919367
• LogD (pH = 7.4): -2.3378687
• Log P: -0.45430163
• 摩尔折射率: 92.2209 cm^3
• 极化性: 34.902763 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3