(3aR,6aS)-5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 513500
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)COc1c(nc(cc1)C)CC)C(=O)O
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-3-12-13(5-4-10(2)19-12)25-7-14(21)20-6-11-15(22)18-8-17(11,9-20)16(23)24/h4-5,11H,3,6-9H2,1-2H3,(H,18,22)(H,23,24)/t11-,17+/m0/s1
• InChIKey: PISFXGIKLYRQSR-APPDUMDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4971972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0502276
• LogD (pH = 7.4): -4.1094427
• Log P: -2.9756234
• 摩尔折射率: 86.3205 cm^3
• 极化性: 33.65494 Å^3
• 极化表面积: 108.83 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: 6
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.85
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 5