(3aR,6aR)-2-(2-hydroxyethyl)-5-(5-phenyl-1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 498943
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@]12([C@@H](CN(C(=O)c3noc(c3)c3ccccc3)C1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1noc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c23-7-6-21-9-14-10-22(12-19(14,11-21)18(25)26)17(24)15-8-16(27-20-15)13-4-2-1-3-5-13/h1-5,8,14,23H,6-7,9-12H2,(H,25,26)/t14-,19-/m1/s1
• InChIKey: RQKQSHJAKWESEH-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.5760758
• LogD (pH = 7.4): -2.5806084
• Log P: -2.5743716
• 摩尔折射率: 96.9754 cm^3
• 极化性: 37.92315 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3906512
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -0.19
• LOG S: -3.06
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7