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

• ChemBase编号: 349521
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)C(C)C
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-12-5-7-13(8-6-12)20-19(26)21-14-9-15-17(24)22-16(11(2)3)18(25)23(15)10-14/h5-8,11,14-16H,4,9-10H2,1-3H3,(H,22,24)(H2,20,21,26)/t14-,15-,16+/m0/s1
• InChIKey: WOUGXKOUFCJBJE-HRCADAONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.05214
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5170779
• LogD (pH = 7.4): 1.5169933
• Log P: 1.517079
• 摩尔折射率: 98.4727 cm^3
• 极化性: 37.511253 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: 2.53
• LOG S: -2.5
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 2