3-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(6-methoxypyridin-3-yl)urea

• ChemBase编号: 474911
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C15H19N5O4/c1-19-8-13(21)20-7-10(5-11(20)14(19)22)18-15(23)17-9-3-4-12(24-2)16-6-9/h3-4,6,10-11H,5,7-8H2,1-2H3,(H2,17,18,23)/t10-,11-/m0/s1
• InChIKey: XFRZGEUXBJIPEB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(6-methoxypyridin-3-yl)urea
• IUPAC传统名: 3-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-(6-methoxypyridin-3-yl)urea
• 别名: N-(6-methoxypyridin-3-yl)-N'-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 12.548496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4545163
• LogD (pH = 7.4): -1.4543853
• Log P: -1.4543806
• 摩尔折射率: 84.8575 cm^3
• 极化性: 31.959122 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.68
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3