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

• ChemBase编号: 667249
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)NC2CCCCC2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H25N3O4/c1-2-8-19-10-17(15(22)23)11-20(9-13(17)14(19)21)16(24)18-12-6-4-3-5-7-12/h2,12-13H,1,3-11H2,(H,18,24)(H,22,23)/t13-,17+/m0/s1
• InChIKey: NWUKOWIYRRBHIC-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.24675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.83950925
• LogD (pH = 7.4): -2.5660706
• Log P: 0.43504584
• 摩尔折射率: 87.3524 cm^3
• 极化性: 33.75841 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.43
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4