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

• ChemBase编号: 851720
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cnc(C#N)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(nc1)C#N)C(=O)O
• InChI: InChI=1S/C17H16N4O4/c1-2-5-20-9-17(16(24)25)10-21(8-13(17)15(20)23)14(22)11-3-4-12(6-18)19-7-11/h2-4,7,13H,1,5,8-10H2,(H,24,25)/t13-,17+/m0/s1
• InChIKey: BNPMFTQRWVIRPW-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2678287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5894165
• LogD (pH = 7.4): -3.8086605
• Log P: -0.3759067
• 摩尔折射率: 86.628 cm^3
• 极化性: 32.65828 Å^3
• 极化表面积: 114.6 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.84
• 极化表面积: 114.6 Å^2
• 可自由旋转的化学键: 4