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

• ChemBase编号: 572130
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(c(cc1)C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-11(2)7-16-19(26)24-10-15(9-17(24)18(25)23-16)22-20(27)21-14-6-5-12(3)13(4)8-14/h5-6,8,11,15-17H,7,9-10H2,1-4H3,(H,23,25)(H2,21,22,27)/t15-,16-,17-/m0/s1
• InChIKey: ZDDKNVBSRJOTBS-ULQDDVLXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.161352
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9525459
• LogD (pH = 7.4): 1.9524801
• Log P: 1.9525467
• 摩尔折射率: 103.5909 cm^3
• 极化性: 39.272266 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: -3.21
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3