(1S,2R)-N1-[3-(2-oxopyrrolidin-1-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 738258
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)CCC1)CCCNC(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H31N3O3/c1-2-10-19-17(23)14-7-3-4-8-15(14)18(24)20-11-6-13-21-12-5-9-16(21)22/h14-15H,2-13H2,1H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1
• InChIKey: CEAODJBYWMUQCU-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-[3-(2-oxopyrrolidin-1-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-[3-(2-oxopyrrolidin-1-yl)propyl]-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.577314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35819933
• LogD (pH = 7.4): 0.35819983
• Log P: 0.35819983
• 摩尔折射率: 92.8472 cm^3
• 极化性: 36.074387 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8