(3aR,6aS)-2-methyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 844621
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1sc(nc1)N1CCCC1)C
• Canonical SMILES: CN1C(=O)[C@@H]2[C@H](C1=O)CN(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C15H20N4O2S/c1-17-13(20)11-8-18(9-12(11)14(17)21)7-10-6-16-15(22-10)19-4-2-3-5-19/h6,11-12H,2-5,7-9H2,1H3/t11-,12+
• InChIKey: CXJOWDUAJSDLGH-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-methyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-2-methyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-2-methyl-5-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 18.256437
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0125375
• LogD (pH = 7.4): -0.24026172
• Log P: 0.695755
• 摩尔折射率: 84.39 cm^3
• 极化性: 32.023773 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3