(3aR,6aR)-2-(2-hydroxyethyl)-5-[(propan-2-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 598648
• 分子式: C13H23N3O4
• 平均质量: 285.33942
• 单一同位素质量: 285.16885623
• SMILES: [C@]12([C@@H](CN(C(=O)NC(C)C)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C13H23N3O4/c1-9(2)14-12(20)16-6-10-5-15(3-4-17)7-13(10,8-16)11(18)19/h9-10,17H,3-8H2,1-2H3,(H,14,20)(H,18,19)/t10-,13-/m1/s1
• InChIKey: DEMWJULEOAZZGB-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-hydroxyethyl)-5-[(propan-2-yl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-hydroxyethyl)-5-(isopropylcarbamoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[(isopropylamino)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4408448
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0849366
• LogD (pH = 7.4): -4.087521
• Log P: -4.082955
• 摩尔折射率: 72.962 cm^3
• 极化性: 28.318295 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 3
• Log P: 0.29
• LOG S: -2.84
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4