(3aS,6aS)-2-(5-ethylpyrimidin-2-yl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 760337
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: [C@@]12([C@H](CN(c3ncc(cn3)CC)C1)CN(C2)c1ncccn1)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1C[C@H]2[C@@](C1)(CN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C17H20N6O2/c1-2-12-6-20-16(21-7-12)23-9-13-8-22(15-18-4-3-5-19-15)10-17(13,11-23)14(24)25/h3-7,13H,2,8-11H2,1H3,(H,24,25)/t13-,17-/m0/s1
• InChIKey: CDQMFRWMJNQHBI-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(5-ethylpyrimidin-2-yl)-5-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(5-ethylpyrimidin-2-yl)-5-(pyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(5-ethylpyrimidin-2-yl)-5-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2237573
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.32344365
• LogD (pH = 7.4): -1.6846806
• Log P: 0.89394176
• 摩尔折射率: 93.5175 cm^3
• 极化性: 34.232956 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.75
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4