1-cyclohexanecarbonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase编号: 655237
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCCN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCCN1CCCC1=O
• InChI: InChI=1S/C19H31N3O3/c23-17-10-5-12-21(17)13-6-11-20-18(24)16-9-4-14-22(16)19(25)15-7-2-1-3-8-15/h15-16H,1-14H2,(H,20,24)
• InChIKey: MYAZXPALDZPKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.590941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5755374
• LogD (pH = 7.4): 0.5755381
• Log P: 0.5755381
• 摩尔折射率: 95.6023 cm^3
• 极化性: 37.189915 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6