(3aS,6aS)-2-cyclobutanecarbonyl-5-[(trimethyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 552424
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nc(c(n1C)C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C19H28N4O3/c1-12-13(2)21(3)16(20-12)9-22-7-15-8-23(17(24)14-5-4-6-14)11-19(15,10-22)18(25)26/h14-15H,4-11H2,1-3H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: AGMNKFQLIVSPCG-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3517869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5016282
• LogD (pH = 7.4): -2.5760229
• Log P: -2.4901774
• 摩尔折射率: 97.4614 cm^3
• 极化性: 37.473083 Å^3
• 极化表面积: 78.67 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: 1.42
• LOG S: -3.04
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4