(3aS,6aS)-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 699004
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1c(c(c(cc1)OC)C)OC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(c(c1OC)C)OC)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-5-8-22-12-20(19(24)25)11-21(10-15(20)18(22)23)9-14-6-7-16(26-3)13(2)17(14)27-4/h5-7,15H,1,8-12H2,2-4H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: XXDIGBWGYBFXGY-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(2,4-dimethoxy-3-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1110108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2899055
• LogD (pH = 7.4): -1.2973415
• Log P: -1.2891496
• 摩尔折射率: 101.0738 cm^3
• 极化性: 38.964153 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 2.27
• LOG S: -3.87
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7