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

• ChemBase编号: 318489
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)NCCc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-20-11-15(22)21-10-13(9-14(21)16(20)23)19-17(24)18-8-7-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H2,18,19,24)/t13-,14+/m1/s1
• InChIKey: JYQQBHQCTMHJJR-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6779286
• LogD (pH = 7.4): -0.67792857
• Log P: -0.67792857
• 摩尔折射率: 88.0469 cm^3
• 极化性: 33.930115 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.26
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4