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

• ChemBase编号: 694946
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C(=O)CNC3=O)C2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1CNC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H23N5O3/c23-14-8-18-17(25)13-6-11(9-22(13)14)20-16(24)12-7-19-21-15(12)10-4-2-1-3-5-10/h7,10-11,13H,1-6,8-9H2,(H,18,25)(H,19,21)(H,20,24)/t11-,13-/m0/s1
• InChIKey: TXPWDPKPGWMWRD-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178081
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40175864
• LogD (pH = 7.4): -0.40233752
• Log P: -0.40163866
• 摩尔折射率: 90.3608 cm^3
• 极化性: 34.167786 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -1.1
• LOG S: -2.09
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3