(3aR,6aR)-2-cyclopropanecarbonyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 582445
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(c1nc(c(cn1)C)CC)C2)C(=O)O
• Canonical SMILES: CCc1nc(ncc1C)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-3-14-11(2)6-19-17(20-14)22-8-13-7-21(15(23)12-4-5-12)9-18(13,10-22)16(24)25/h6,12-13H,3-5,7-10H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: YWWBPILKPVJYTB-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-5-(4-ethyl-5-methylpyrimidin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-5-(4-ethyl-5-methylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2205005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06691658
• LogD (pH = 7.4): -1.7103286
• Log P: 0.93951964
• 摩尔折射率: 92.6965 cm^3
• 极化性: 34.90315 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: 2.17
• LOG S: -3.56
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4