1-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 626671
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1c2n(cnn2)ccc1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C15H17N7O3/c1-20-7-12(23)22-6-9(5-11(22)14(20)24)17-15(25)18-10-3-2-4-21-8-16-19-13(10)21/h2-4,8-9,11H,5-7H2,1H3,(H2,17,18,25)/t9-,11+/m1/s1
• InChIKey: CEKOTZVUVWIUHE-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -2.37
• LOG S: -0.99
• 极化表面积: 111.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.074547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8478415
• LogD (pH = 7.4): -2.8477323
• Log P: -2.8476424
• 摩尔折射率: 90.3323 cm^3
• 极化性: 32.437763 Å^3
• 极化表面积: 111.94 Å^2
• 可自由旋转的化学键: 2