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

• ChemBase编号: 382572
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1)CC)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC
• InChI: InChI=1S/C18H24N4O3/c1-3-11-6-5-7-12(8-11)19-18(25)20-13-9-15-16(23)21-14(4-2)17(24)22(15)10-13/h5-8,13-15H,3-4,9-10H2,1-2H3,(H,21,23)(H2,19,20,25)/t13-,14-,15-/m0/s1
• InChIKey: GFPJKUSELSILOR-KKUMJFAQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.025889
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1521051
• LogD (pH = 7.4): 1.1520151
• Log P: 1.1521062
• 摩尔折射率: 94.0011 cm^3
• 极化性: 35.677006 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -2.59
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2