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

• ChemBase编号: 541189
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)CC)CC1CCCCC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C23H32N4O3/c1-2-15-8-10-17(11-9-15)24-23(30)25-18-13-20-21(28)26-19(22(29)27(20)14-18)12-16-6-4-3-5-7-16/h8-11,16,18-20H,2-7,12-14H2,1H3,(H,26,28)(H2,24,25,30)/t18-,19-,20-/m0/s1
• InChIKey: XGXKFFGPJFRBPN-UFYCRDLUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.198085
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7536733
• LogD (pH = 7.4): 2.7536128
• Log P: 2.753674
• 摩尔折射率: 115.1515 cm^3
• 极化性: 44.135757 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.25
• LOG S: -4.09
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4