3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea

• ChemBase编号: 728044
• 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(cc(c1)C)C)COCc1ccccc1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-15-8-16(2)10-18(9-15)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: VOSBPFPIOLVVJT-ACRUOGEOSA-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-(3,5-dimethylphenyl)urea
• IUPAC传统名: 3-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(3,5-dimethylphenyl)urea
• 别名: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-N'-(3,5-dimethylphenyl)urea

理论计算性质

JChem

• Acid pKa: 10.743468
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.019124
• LogD (pH = 7.4): 2.0189517
• Log P: 2.0191262
• 摩尔折射率: 120.8248 cm^3
• 极化性: 45.86936 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: 3.22
• LOG S: -4.01
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6