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

• ChemBase编号: 592820
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(cnc1)CC)C(=O)O
• Canonical SMILES: CCn1cncc1CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c1-3-18-10-16-4-13(18)7-17-5-12-6-19(11(2)20)9-15(12,8-17)14(21)22/h4,10,12H,3,5-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: DDZFNEJGMPKLMT-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.25641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9863656
• LogD (pH = 7.4): -3.7642725
• Log P: -3.7554693
• 摩尔折射率: 81.0191 cm^3
• 极化性: 31.008274 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: -1.81
• LOG S: -1.2
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4