(3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 827625
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O5/c1-19(2)16(25)21-7-11-6-20(9-17(11,10-21)15(23)24)8-12-4-13(22)14(26-3)5-18-12/h4-5,11H,6-10H2,1-3H3,(H,18,22)(H,23,24)/t11-,17-/m0/s1
• InChIKey: ZDILCFRJHLBCDF-GTNSWQLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7585404
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7918794
• LogD (pH = 7.4): -4.166475
• Log P: -3.7867892
• 摩尔折射率: 92.7766 cm^3
• 极化性: 35.848503 Å^3
• 极化表面积: 106.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.83
• LOG S: -1.6
• 极化表面积: 106.44 Å^2
• 可自由旋转的化学键: 4