(3aR,6aR)-2-acetyl-5-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 390856
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cnc(nc1)SCCCC)C(=O)O
• Canonical SMILES: CCCCSc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3S/c1-3-4-5-26-17-19-6-14(7-20-17)8-21-9-15-10-22(13(2)23)12-18(15,11-21)16(24)25/h6-7,15H,3-5,8-12H2,1-2H3,(H,24,25)/t15-,18-/m1/s1
• InChIKey: JNJJWCCXOCUIIY-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6708412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.72573
• LogD (pH = 7.4): -1.8125333
• Log P: -1.7260033
• 摩尔折射率: 101.8335 cm^3
• 极化性: 39.220634 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7