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

• ChemBase编号: 741905
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1)OCC=C)OC)C(=O)O
• Canonical SMILES: C=CCOc1ccc(cc1OC)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-3-6-25-14-5-4-12(7-15(14)24-2)8-20-9-13-16(21)19-10-18(13,11-20)17(22)23/h3-5,7,13H,1,6,8-11H2,2H3,(H,19,21)(H,22,23)/t13-,18+/m0/s1
• InChIKey: XLOGCIAYRHDNKX-SCLBCKFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6987684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0268223
• LogD (pH = 7.4): -2.0357673
• Log P: -2.026699
• 摩尔折射率: 91.1359 cm^3
• 极化性: 35.370163 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.34
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7