(3aR,6aR)-2-(3-methylbut-2-en-1-yl)-5-(5-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 779600
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: [C@]12([C@@H](CN(C1)c1ncncc1CCC)CN(C2)CC=C(C)C)C(=O)O
• Canonical SMILES: CCCc1cncnc1N1C[C@@H]2[C@](C1)(CN(C2)CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N4O2/c1-4-5-15-8-20-13-21-17(15)23-10-16-9-22(7-6-14(2)3)11-19(16,12-23)18(24)25/h6,8,13,16H,4-5,7,9-12H2,1-3H3,(H,24,25)/t16-,19-/m1/s1
• InChIKey: ADURAWNJCCSAON-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-methylbut-2-en-1-yl)-5-(5-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-methylbut-2-en-1-yl)-5-(5-propylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-methyl-2-buten-1-yl)-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2821553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0753298
• LogD (pH = 7.4): 0.037805296
• Log P: 0.037335716
• 摩尔折射率: 100.4954 cm^3
• 极化性: 37.562786 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -6.31
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6