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

• ChemBase编号: 582232
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1ncc(cn1)CC)C2)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-2-13-7-20-18(21-8-13)23-10-15-9-22(11-19(15,12-23)17(25)26)16(24)14-5-3-4-6-14/h7-8,14-15H,2-6,9-12H2,1H3,(H,25,26)/t15-,19-/m1/s1
• InChIKey: SBLNJNAOJWXGQS-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9992888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.351161
• LogD (pH = 7.4): -1.2598885
• Log P: 1.5965575
• 摩尔折射率: 97.2811 cm^3
• 极化性: 36.80972 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.24
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4