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

• ChemBase编号: 831045
• 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=C)CN(C2)CCOc1c(c(ccc1)C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CCOc1cccc(c1C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-8-22-13-20(19(24)25)12-21(11-16(20)18(22)23)9-10-26-17-7-5-6-14(2)15(17)3/h4-7,16H,1,8-13H2,2-3H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: CPHTTYYRNQLVEB-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1197875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54227126
• LogD (pH = 7.4): -0.54423004
• Log P: -0.54134214
• 摩尔折射率: 99.1282 cm^3
• 极化性: 38.19363 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: 3.29
• LOG S: -4.62
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7