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

• ChemBase编号: 455808
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C
• InChI: InChI=1S/C17H22N4O3/c1-3-11-5-4-6-12(7-11)19-17(24)20-13-8-14-15(22)18-10(2)16(23)21(14)9-13/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,18,22)(H2,19,20,24)/t10-,13+,14+/m1/s1
• InChIKey: XSBLKMQPVNNAQO-SWHYSGLUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0016985
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6295826
• LogD (pH = 7.4): 0.6294875
• Log P: 0.62958384
• 摩尔折射率: 89.4771 cm^3
• 极化性: 33.843452 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: 1.6
• LOG S: -1.7
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2