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

• ChemBase编号: 429481
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1ccc(C#N)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)C#N)C(=O)O
• InChI: InChI=1S/C18H17N3O4/c1-2-7-20-10-18(17(24)25)11-21(9-14(18)16(20)23)15(22)13-5-3-12(8-19)4-6-13/h2-6,14H,1,7,9-11H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: SUECWSMBYABDDO-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5207915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5157765
• LogD (pH = 7.4): -2.9131608
• Log P: 0.4559154
• 摩尔折射率: 89.1569 cm^3
• 极化性: 33.50102 Å^3
• 极化表面积: 101.71 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: 0.32
• LOG S: -3.52
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 4