(3aS,6aS)-5-[4-(1H-imidazol-1-yl)butanoyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 430494
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCCn1cncc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCCn1cncc1)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-2-6-20-10-17(16(24)25)11-21(9-13(17)15(20)23)14(22)4-3-7-19-8-5-18-12-19/h2,5,8,12-13H,1,3-4,6-7,9-11H2,(H,24,25)/t13-,17+/m0/s1
• InChIKey: NRWPAQBFSDRJBA-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[4-(1H-imidazol-1-yl)butanoyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[4-(imidazol-1-yl)butanoyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[4-(1H-imidazol-1-yl)butanoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1031938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7733095
• LogD (pH = 7.4): -2.4650047
• Log P: -1.7379583
• 摩尔折射率: 89.5696 cm^3
• 极化性: 34.250267 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.09
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 7