N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 518907
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1c3c(onc3C)nc(c1)C)C2
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)C
• InChI: InChI=1S/C17H19N5O4/c1-8-4-11(14-9(2)20-26-16(14)18-8)15(24)19-10-5-12-17(25)21(3)7-13(23)22(12)6-10/h4,10,12H,5-7H2,1-3H3,(H,19,24)/t10-,12-/m0/s1
• InChIKey: JFTRYPHBPZGNSE-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: 3,6-dimethyl-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]isoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9310675
• LogD (pH = 7.4): -1.9310658
• Log P: -1.9310657
• 摩尔折射率: 90.5248 cm^3
• 极化性: 34.462 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.5
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 2