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

• ChemBase编号: 492006
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)N[C@@H]1CN2C(=O)[C@@H](NC(=O)[C@@H]2C1)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C17H25N5O4/c1-17(2,3)13-6-11(21(4)20-13)14(24)18-9-5-12-15(25)19-10(8-23)16(26)22(12)7-9/h6,9-10,12,23H,5,7-8H2,1-4H3,(H,18,24)(H,19,25)/t9-,10-,12-/m0/s1
• InChIKey: FKCYKLGYDWAUNQ-NHCYSSNCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-tert-butyl-2-methylpyrazole-3-carboxamide
• 别名: 3-tert-butyl-N-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.289715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1501392
• LogD (pH = 7.4): -1.1505693
• Log P: -1.1500729
• 摩尔折射率: 103.9921 cm^3
• 极化性: 35.474506 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.15
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 4