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

• ChemBase编号: 781294
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1c(c(ncc1CO)C)O)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1c(CO)cnc(c1O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-3-20-9-17(16(24)25)8-19(6-13(17)15(20)23)5-12-11(7-21)4-18-10(2)14(12)22/h4,13,21-22H,3,5-9H2,1-2H3,(H,24,25)/t13-,17-/m0/s1
• InChIKey: WSRXYISKQBCNTK-GUYCJALGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9133673
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.0401807
• LogD (pH = 7.4): -4.0720143
• Log P: -4.027685
• 摩尔折射率: 89.9235 cm^3
• 极化性: 34.558086 Å^3
• 极化表面积: 114.2 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: 7
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.74
• 极化表面积: 114.2 Å^2
• 可自由旋转的化学键: 5