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

• ChemBase编号: 773770
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)N[C@@H]1CN2C(=O)[C@H](NC(=O)[C@@H]2C1)C
• Canonical SMILES: C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C17H25N5O3/c1-9-16(25)22-8-10(6-12(22)15(24)18-9)19-14(23)11-7-13(17(2,3)4)20-21(11)5/h7,9-10,12H,6,8H2,1-5H3,(H,18,24)(H,19,23)/t9-,10+,12+/m1/s1
• InChIKey: VMLIHYDFKAURDA-SCVCMEIPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.715849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.103225335
• LogD (pH = 7.4): -0.10334964
• Log P: -0.10316301
• 摩尔折射率: 102.4484 cm^3
• 极化性: 34.803837 Å^3
• 极化表面积: 96.33 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: 0.66
• LOG S: -2.04
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3