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

• ChemBase编号: 737992
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCOCC)CN(C2)Cc1c(nc[nH]1)C)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-3-25-5-4-15(22)21-7-13-6-20(8-14-12(2)18-11-19-14)9-17(13,10-21)16(23)24/h11,13H,3-10H2,1-2H3,(H,18,19)(H,23,24)/t13-,17-/m1/s1
• InChIKey: PGPOFXGMFFYHBR-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.161673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.210568
• LogD (pH = 7.4): -3.9249542
• Log P: -3.9205897
• 摩尔折射率: 91.8667 cm^3
• 极化性: 35.405304 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.82
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7