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

• ChemBase编号: 360346
• 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)Nc1c(c(Cl)ccc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O3/c1-10(2)7-15-18(26)24-9-12(8-16(24)17(25)22-15)21-19(27)23-14-6-4-5-13(20)11(14)3/h4-6,10,12,15-16H,7-9H2,1-3H3,(H,22,25)(H2,21,23,27)/t12-,15+,16-/m0/s1
• InChIKey: UJHQNSBSCQQRJZ-MAZHCROVSA-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-(3-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-(3-chloro-2-methylphenyl)urea
• 别名: N-(3-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

JChem

• Acid pKa: 10.715306
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0431676
• LogD (pH = 7.4): 2.0429838
• Log P: 2.04317
• 摩尔折射率: 103.3545 cm^3
• 极化性: 39.422348 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: 2.98
• LOG S: -2.8
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3