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

• ChemBase编号: 863930
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cnc(nc1)SCC)C(=O)O
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H22N4O3S/c1-3-24-15-17-4-12(5-18-15)6-19-7-13-8-20(11(2)21)10-16(13,9-19)14(22)23/h4-5,13H,3,6-10H2,1-2H3,(H,22,23)/t13-,16-/m1/s1
• InChIKey: IGHOKDRRYBIOQB-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6710088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.692821
• LogD (pH = 7.4): -2.779587
• Log P: -2.6930954
• 摩尔折射率: 92.7085 cm^3
• 极化性: 35.554115 Å^3
• 极化表面积: 86.63 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.1
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5