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

• ChemBase编号: 429148
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1)OCC)CC=C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-3-5-14-8-13(6-7-16(14)25-4-2)9-21-10-15-17(22)20-11-19(15,12-21)18(23)24/h3,6-8,15H,1,4-5,9-12H2,2H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
• InChIKey: WXHTVSUBANZJKR-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(3-allyl-4-ethoxybenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.985428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1455353
• LogD (pH = 7.4): -1.1489117
• Log P: -1.1449068
• 摩尔折射率: 94.5459 cm^3
• 极化性: 36.499096 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.11
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7