(3aR,6aR)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(3-methylbut-2-enoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 537438
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C=C(C)C)CN(C2)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: CC(=CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1nccn1C)C(=O)O)C
• InChI: InChI=1S/C17H24N4O3/c1-12(2)6-15(22)21-8-13-7-20(9-14-18-4-5-19(14)3)10-17(13,11-21)16(23)24/h4-6,13H,7-11H2,1-3H3,(H,23,24)/t13-,17-/m1/s1
• InChIKey: PLFKEHXNRJHJET-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(3-methylbut-2-enoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-methylbut-2-enoyl)-5-[(1-methylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-methyl-2-butenoyl)-5-[(1-methyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2143798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5705075
• LogD (pH = 7.4): -2.700857
• Log P: -2.571778
• 摩尔折射率: 90.3232 cm^3
• 极化性: 34.426373 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: 0.52
• LOG S: -2.07
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4