1-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 833743
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)N[C@@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)C)CC
• InChI: InChI=1S/C17H26N6O3/c1-4-12(5-2)23-14(6-10(3)21-23)20-17(26)19-11-7-13-16(25)18-8-15(24)22(13)9-11/h6,11-13H,4-5,7-9H2,1-3H3,(H,18,25)(H2,19,20,26)/t11-,13+/m1/s1
• InChIKey: WCRGMWILUJGNKP-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 10.760415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.43072814
• LogD (pH = 7.4): -0.43039563
• Log P: -0.4302215
• 摩尔折射率: 106.3046 cm^3
• 极化性: 36.15226 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.41
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 5