(3aS,6aS)-2-(oxan-4-yl)-5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 550740
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cnc(nc1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)18-21-7-15(8-22-18)9-23-10-16-11-24(17-3-5-27-6-4-17)13-20(16,12-23)19(25)26/h7-8,14,16-17H,3-6,9-13H2,1-2H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: SUNOZDOWCRMTOC-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(oxan-4-yl)-5-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2-isopropylpyrimidin-5-yl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-isopropylpyrimidin-5-yl)methyl]-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2222419
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.418754
• LogD (pH = 7.4): -2.1200016
• Log P: -2.0036595
• 摩尔折射率: 103.2359 cm^3
• 极化性: 40.010616 Å^3
• 极化表面积: 78.79 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.83
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5