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

• ChemBase编号: 767998
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)CC
• Canonical SMILES: CC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-4-14-17(24)22-9-13(8-15(22)16(23)21-14)20-18(25)19-12-6-5-10(2)11(3)7-12/h5-7,13-15H,4,8-9H2,1-3H3,(H,21,23)(H2,19,20,25)/t13-,14-,15-/m0/s1
• InChIKey: AECGSDYVWQUUPZ-KKUMJFAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.054014
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2209579
• LogD (pH = 7.4): 1.2208736
• Log P: 1.220959
• 摩尔折射率: 94.4413 cm^3
• 极化性: 35.602474 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -2.64
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2