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

• ChemBase编号: 594120
• 分子式: C23H25ClN4O4
• 平均质量: 456.922
• 单一同位素质量: 456.15643298
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1c(c(Cl)ccc1)C)COCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25ClN4O4/c1-14-17(24)8-5-9-18(14)27-23(31)25-16-10-20-21(29)26-19(22(30)28(20)11-16)13-32-12-15-6-3-2-4-7-15/h2-9,16,19-20H,10-13H2,1H3,(H,26,29)(H2,25,27,31)/t16-,19-,20-/m0/s1
• InChIKey: TYLZWGIVZDELCR-VDGAXYAQSA-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-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3-chloro-2-methylphenyl)urea
• 别名: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-(3-chloro-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.338802
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1097438
• LogD (pH = 7.4): 2.1093068
• Log P: 2.1097496
• 摩尔折射率: 120.5884 cm^3
• 极化性: 46.01247 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: 3.18
• LOG S: -3.91
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6