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

• ChemBase编号: 392217
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cnc(nc1)C1CC1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cnc(nc1)C1CC1)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-2-5-21-9-18(17(25)26)10-22(8-13(18)16(21)24)15(23)12-6-19-14(20-7-12)11-3-4-11/h2,6-7,11,13H,1,3-5,8-10H2,(H,25,26)/t13-,18+/m0/s1
• InChIKey: VLPPYOZQXKXIQA-SCLBCKFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4636796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0583172
• LogD (pH = 7.4): -3.4582212
• Log P: -0.028582627
• 摩尔折射率: 92.1232 cm^3
• 极化性: 34.648792 Å^3
• 极化表面积: 103.7 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: -0.69
• LOG S: -2.52
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 5