(3aR,6aR)-2-(2-methoxyethyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 648456
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [C@]12([C@@H](CN(C1)Cc1onc(c1)C)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-11-5-13(22-16-11)8-18-7-12-6-17(3-4-21-2)9-15(12,10-18)14(19)20/h5,12H,3-4,6-10H2,1-2H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: YRJJTZOUBQGLAE-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(2-methoxyethyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(2-methoxyethyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(2-methoxyethyl)-5-[(3-methylisoxazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8144705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7384086
• LogD (pH = 7.4): -3.34824
• Log P: -3.2396648
• 摩尔折射率: 81.2248 cm^3
• 极化性: 31.197092 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.31
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6