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

• ChemBase编号: 764108
• 分子式: C22H23ClN4O4
• 平均质量: 442.89542
• 单一同位素质量: 442.14078292
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(Cl)ccc1)COCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O4/c23-15-7-4-8-16(9-15)24-22(30)25-17-10-19-20(28)26-18(21(29)27(19)11-17)13-31-12-14-5-2-1-3-6-14/h1-9,17-19H,10-13H2,(H,26,28)(H2,24,25,30)/t17-,18-,19-/m0/s1
• InChIKey: QXCHSRMPAKZHAT-FHWLQOOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.379549
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.596323
• LogD (pH = 7.4): 1.595925
• Log P: 1.5963281
• 摩尔折射率: 115.5472 cm^3
• 极化性: 44.254787 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: 3.24
• LOG S: -3.65
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6