(3aR,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 322873
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(cc2c(c1)CCC2)OCC)C(=O)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-2-25-16-7-13-5-3-4-12(13)6-14(16)8-21-9-15-17(22)20-10-19(15,11-21)18(23)24/h6-7,15H,2-5,8-11H2,1H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
• InChIKey: LZDNEYCIMSXQCF-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9665127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.236195
• LogD (pH = 7.4): -1.2420014
• Log P: -1.2356652
• 摩尔折射率: 93.1398 cm^3
• 极化性: 35.873806 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.2
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5