N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 360822
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](NC(=O)c1[nH]nc(c1)C)C2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C13H17N5O3/c1-7-3-9(16-15-7)12(20)14-8-4-10-13(21)17(2)6-11(19)18(10)5-8/h3,8,10H,4-6H2,1-2H3,(H,14,20)(H,15,16)/t8-,10+/m1/s1
• InChIKey: YZBONJFZKFVDEH-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.872098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3716514
• LogD (pH = 7.4): -2.3728921
• Log P: -2.3714638
• 摩尔折射率: 73.9328 cm^3
• 极化性: 27.58062 Å^3
• 极化表面积: 98.4 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: -3.06
• LOG S: -0.02
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2