3-[(3S,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(2,4-dichlorophenyl)urea

• ChemBase编号: 784811
• 分子式: C15H16Cl2N4O4
• 平均质量: 387.21794
• 单一同位素质量: 386.05486037
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(cc(cc1)Cl)Cl)CO
• Canonical SMILES: OC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4O4/c16-7-1-2-10(9(17)3-7)20-15(25)18-8-4-12-13(23)19-11(6-22)14(24)21(12)5-8/h1-3,8,11-12,22H,4-6H2,(H,19,23)(H2,18,20,25)/t8-,11-,12-/m0/s1
• InChIKey: MCLMGXHNIXRKIM-UWJYBYFXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.724686
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.1672498
• LogD (pH = 7.4): -0.16904445
• Log P: -0.16722687
• 摩尔折射率: 90.9882 cm^3
• 极化性: 34.831474 Å^3
• 极化表面积: 110.77 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: 4
• Log P: 0.9
• LOG S: -2.23
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 3