(3aR,6aS)-5-(2,3-dihydro-1H-indene-5-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 577920
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)c1cc2c(cc1)CCC2)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-2-20-10-19(18(24)25)11-21(9-15(19)17(20)23)16(22)14-7-6-12-4-3-5-13(12)8-14/h6-8,15H,2-5,9-11H2,1H3,(H,24,25)/t15-,19+/m0/s1
• InChIKey: AOQODHZTSVMDLT-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(2,3-dihydro-1H-indene-5-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(2,3-dihydro-1H-indene-5-carbonyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(2,3-dihydro-1H-inden-5-ylcarbonyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.34319493
• LogD (pH = 7.4): -1.9644742
• Log P: 1.2330629
• 摩尔折射率: 91.9024 cm^3
• 极化性: 34.69249 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.9305644
• 质子受体: 4