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

• ChemBase编号: 544170
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1)OC)CC=C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H22N2O4/c1-3-4-13-7-12(5-6-15(13)24-2)8-20-9-14-16(21)19-10-18(14,11-20)17(22)23/h3,5-7,14H,1,4,8-11H2,2H3,(H,19,21)(H,22,23)/t14-,18+/m0/s1
• InChIKey: DJKSFYXBFJLPDQ-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[4-methoxy-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-methoxy-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-methoxybenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9867477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5023474
• LogD (pH = 7.4): -1.5056964
• Log P: -1.5017159
• 摩尔折射率: 89.7973 cm^3
• 极化性: 34.66253 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.11
• LOG S: -2.56
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6