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

• ChemBase编号: 680197
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cc(ncc1)CCC)C(=O)O
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-3-5-14-9-13(6-7-20-14)16(23)22-10-15-17(24)21(8-4-2)11-19(15,12-22)18(25)26/h4,6-7,9,15H,2-3,5,8,10-12H2,1H3,(H,25,26)/t15-,19+/m0/s1
• InChIKey: SDHBGMIFERBXQI-HNAYVOBHSA-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-propylpyridine-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(2-propylpyridine-4-carbonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-1-oxo-5-(2-propylisonicotinoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.494025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0922316
• LogD (pH = 7.4): -2.6221955
• Log P: 0.002425968
• 摩尔折射率: 95.0978 cm^3
• 极化性: 36.2068 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.6
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6