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

• ChemBase编号: 313689
• 分子式: C23H26N4O4S
• 平均质量: 454.54194
• 单一同位素质量: 454.16747633
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(SC)ccc1)COCc1ccccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H26N4O4S/c1-32-18-9-5-8-16(10-18)24-23(30)25-17-11-20-21(28)26-19(22(29)27(20)12-17)14-31-13-15-6-3-2-4-7-15/h2-10,17,19-20H,11-14H2,1H3,(H,26,28)(H2,24,25,30)/t17-,19-,20-/m0/s1
• InChIKey: WIIIZCIPJUQJCC-IHPCNDPISA-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-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.661395
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.620498
• LogD (pH = 7.4): 1.6202898
• Log P: 1.6205006
• 摩尔折射率: 123.5013 cm^3
• 极化性: 47.230766 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -3.71
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6