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

• ChemBase编号: 785802
• 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)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)Nc1cccc(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O3/c1-4-10(2)16-18(26)24-9-12(8-15(24)17(25)23-16)21-19(27)22-14-7-5-6-13(20)11(14)3/h5-7,10,12,15-16H,4,8-9H2,1-3H3,(H,23,25)(H2,21,22,27)/t10-,12-,15-,16-/m0/s1
• InChIKey: BOEMIPHPVNRWOA-LVLWZLKYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.678652
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1211212
• LogD (pH = 7.4): 2.1209211
• Log P: 2.1211238
• 摩尔折射率: 103.2775 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: -3.26
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3