3-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea

• ChemBase编号: 655811
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(ccc1C)Cl)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cc(Cl)ccc1C)C
• InChI: InChI=1S/C19H25ClN4O3/c1-10(2)6-15-18(26)24-9-13(8-16(24)17(25)22-15)21-19(27)23-14-7-12(20)5-4-11(14)3/h4-5,7,10,13,15-16H,6,8-9H2,1-3H3,(H,22,25)(H2,21,23,27)/t13-,15+,16-/m0/s1
• InChIKey: MNFDNUBKVKNWFR-IMJJTQAJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea
• IUPAC传统名: 3-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-(5-chloro-2-methylphenyl)urea
• 别名: N-(5-chloro-2-methylphenyl)-N'-[(3R,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

Provided by Chembridge

• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 2.98
• LOG S: -2.94

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.707936
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0431676
• LogD (pH = 7.4): 2.0429807
• Log P: 2.04317
• 摩尔折射率: 103.3545 cm^3
• 极化性: 39.419693 Å^3
• 极化表面积: 90.54 Å^2