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

• ChemBase编号: 718698
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1cc(c(cc1)OC)CC=C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-6-15-9-14(7-8-17(15)26-3)10-21-11-16-18(23)22(5-2)13-20(16,12-21)19(24)25/h4,7-9,16H,1,5-6,10-13H2,2-3H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: OSTREIQBVOFZCP-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-ethyl-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: (3aS,6aS)-2-ethyl-5-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(3-allyl-4-methoxybenzyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.121655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9221028
• LogD (pH = 7.4): -0.92506206
• Log P: -0.92119735
• 摩尔折射率: 99.4426 cm^3
• 极化性: 38.33684 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.69
• LOG S: -4.11
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7