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

• ChemBase编号: 532236
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• 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(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C)C
• InChI: InChI=1S/C19H29N5O3/c1-10(2)15-18(27)24-9-11(7-13(24)17(26)21-15)20-16(25)12-8-14(19(3,4)5)22-23(12)6/h8,10-11,13,15H,7,9H2,1-6H3,(H,20,25)(H,21,26)/t11-,13-,15-/m0/s1
• InChIKey: CWGRXEUMYCWZHK-WHOFXGATSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-1,4-dioxo-3-(propan-2-yl)-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-isopropyl-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-isopropyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.776686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78427017
• LogD (pH = 7.4): 0.78416985
• Log P: 0.7843322
• 摩尔折射率: 111.444 cm^3
• 极化性: 38.464077 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3