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

• ChemBase编号: 702609
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C24H28N4O4/c1-3-15-5-4-6-17(11-15)25-24(31)26-18-13-21-22(29)27-20(23(30)28(21)14-18)12-16-7-9-19(32-2)10-8-16/h4-11,18,20-21H,3,12-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t18-,20-,21-/m0/s1
• InChIKey: XNDYBXJAYZBXMD-JBACZVJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.889242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1282372
• LogD (pH = 7.4): 2.1281142
• Log P: 2.128239
• 摩尔折射率: 120.5593 cm^3
• 极化性: 45.93107 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.94
• LOG S: -3.37
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4