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

• ChemBase编号: 788779
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C(=O)c2noc(c2)C2CC2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1noc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-2-5-19-8-17(16(23)24)9-20(7-11(17)14(19)21)15(22)12-6-13(25-18-12)10-3-4-10/h2,6,10-11H,1,3-5,7-9H2,(H,23,24)/t11-,17+/m0/s1
• InChIKey: BPOICKQZNUMZGZ-APPDUMDISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0195937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5171351
• LogD (pH = 7.4): -3.1741788
• Log P: -0.026454423
• 摩尔折射率: 86.8484 cm^3
• 极化性: 32.492096 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.67
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5