methyl 4-[(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 644285
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N1CCN(C(=O)OC)CC1)c2)C1CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C18H20N4O5/c1-27-18(26)21-8-6-20(7-9-21)17(25)19-11-2-5-13-14(10-11)16(24)22(15(13)23)12-3-4-12/h2,5,10,12H,3-4,6-9H2,1H3,(H,19,25)
• InChIKey: GTCPHQAEMPDJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(2-cyclopropyl-1,3-dioxoisoindol-5-yl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-{[(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)amino]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.555686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42748562
• LogD (pH = 7.4): 0.42748278
• Log P: 0.42748564
• 摩尔折射率: 96.7007 cm^3
• 极化性: 35.48098 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3