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

• ChemBase编号: 633249
• 分子式: C14H17N5O4
• 平均质量: 319.31588
• 单一同位素质量: 319.12805405
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)Cn1ncnc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cn1ncnc1)C(=O)O
• InChI: InChI=1S/C14H17N5O4/c1-2-3-17-6-14(13(22)23)7-18(4-10(14)12(17)21)11(20)5-19-9-15-8-16-19/h2,8-10H,1,3-7H2,(H,22,23)/t10-,14+/m0/s1
• InChIKey: BCCPEPXHCHHJEY-IINYFYTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7634914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5968933
• LogD (pH = 7.4): -5.1264462
• Log P: -1.9767603
• 摩尔折射率: 90.3412 cm^3
• 极化性: 29.769928 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.0
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5