3-[(3S,7S,8aS)-3-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea

• ChemBase编号: 833042
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)Cl)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C
• InChI: InChI=1S/C16H19ClN4O3/c1-8-3-4-10(17)5-12(8)20-16(24)19-11-6-13-14(22)18-9(2)15(23)21(13)7-11/h3-5,9,11,13H,6-7H2,1-2H3,(H,18,22)(H2,19,20,24)/t9-,11-,13-/m0/s1
• InChIKey: CCXOWHNWWSKPJT-GAFUQQFSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.559691
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.7890565
• LogD (pH = 7.4): 0.7887935
• Log P: 0.7890598
• 摩尔折射率: 89.6809 cm^3
• 极化性: 33.933907 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.52
• LOG S: -2.29
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2