(3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 752584
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2noc(c2)CCC)C1)C(=O)O
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC=C)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-3-5-11-7-13(18-25-11)15(22)20-8-12-14(21)19(6-4-2)9-17(12,10-20)16(23)24/h4,7,12H,2-3,5-6,8-10H2,1H3,(H,23,24)/t12-,17+/m0/s1
• InChIKey: XDEIXJAPOKXGTA-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(5-propyl-1,2-oxazole-3-carbonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-1-oxo-5-[(5-propylisoxazol-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0782995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9176022
• LogD (pH = 7.4): -2.5955868
• Log P: 0.51686734
• 摩尔折射率: 88.78 cm^3
• 极化性: 33.197857 Å^3
• 极化表面积: 103.95 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: 6
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6