(3aS,6aS)-2-cyclopropanecarbonyl-5-(5-methyl-1,3-oxazole-4-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 337304
• 分子式: C16H19N3O5
• 平均质量: 333.33916
• 单一同位素质量: 333.13247072
• SMILES: [C@@]12([C@H](CN(C(=O)c3ncoc3C)C1)CN(C2)C(=O)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ncoc1C)C(=O)O)C1CC1
• InChI: InChI=1S/C16H19N3O5/c1-9-12(17-8-24-9)14(21)19-5-11-4-18(13(20)10-2-3-10)6-16(11,7-19)15(22)23/h8,10-11H,2-7H2,1H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: IYUXVKZMEOQOKI-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.14661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3072488
• LogD (pH = 7.4): -4.0069704
• Log P: -0.937901
• 摩尔折射率: 81.7569 cm^3
• 极化性: 30.92351 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.62
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3