(3aS,6aS)-5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 480728
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(onc3C)ncn2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ncnc2c1c(C)no2)C(=O)O
• InChI: InChI=1S/C16H17N5O4/c1-3-4-20-6-16(15(23)24)7-21(5-10(16)14(20)22)12-11-9(2)19-25-13(11)18-8-17-12/h3,8,10H,1,4-7H2,2H3,(H,23,24)/t10-,16+/m0/s1
• InChIKey: SUIXJZMQVZJVEG-MGPLVRAMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4092245
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2423658
• LogD (pH = 7.4): -2.980379
• Log P: -0.32539752
• 摩尔折射率: 88.2837 cm^3
• 极化性: 32.856976 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.71
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 4