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

• ChemBase编号: 587096
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)CSCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CSCc1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-15-8-9-18(10-16(15)2)25-24(31)26-19-11-21-22(29)27-20(23(30)28(21)12-19)14-32-13-17-6-4-3-5-7-17/h3-10,19-21H,11-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t19-,20-,21-/m0/s1
• InChIKey: AHAGZTLZKFHFOK-ACRUOGEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.981023
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7546916
• LogD (pH = 7.4): 2.754592
• Log P: 2.7546928
• 摩尔折射率: 126.9564 cm^3
• 极化性: 48.229282 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 3.89
• LOG S: -4.76
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6