N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 690836
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: n12c(C(=O)N[C@@H]3C[C@@H]4N(C(=O)CNC4=O)C3)csc1nc(c2)C
• Canonical SMILES: Cc1nc2n(c1)c(cs2)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C14H15N5O3S/c1-7-4-19-10(6-23-14(19)16-7)13(22)17-8-2-9-12(21)15-3-11(20)18(9)5-8/h4,6,8-9H,2-3,5H2,1H3,(H,15,21)(H,17,22)/t8-,9+/m1/s1
• InChIKey: LQYULOKKKALCAS-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.674304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0916674
• LogD (pH = 7.4): -2.0796812
• Log P: -2.0793188
• 摩尔折射率: 92.8031 cm^3
• 极化性: 30.639988 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.97
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 2