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

• ChemBase编号: 617083
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)N[C@@H]1CN2C(=O)[C@@H](NC(=O)[C@@H]2C1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C20H32N6O3/c1-20(2,3)16-10-14(25(4)24-16)17(27)22-12-9-15-18(28)23-13(7-5-6-8-21)19(29)26(15)11-12/h10,12-13,15H,5-9,11,21H2,1-4H3,(H,22,27)(H,23,28)/t12-,13-,15-/m0/s1
• InChIKey: UJNMEJNDJRFOFN-YDHLFZDLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.023305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2587173
• LogD (pH = 7.4): -2.8276594
• Log P: -0.59985185
• 摩尔折射率: 119.7606 cm^3
• 极化性: 41.825626 Å^3
• 极化表面积: 122.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.05
• 极化表面积: 122.35 Å^2
• 可自由旋转的化学键: 7