2-(2-oxopyrrolidin-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 660719
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(nc(cs1)CNC(=O)C(N1C(=O)CCC1)C)N1CCCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H22N4O2S/c1-11(19-8-4-5-13(19)20)14(21)16-9-12-10-22-15(17-12)18-6-2-3-7-18/h10-11H,2-9H2,1H3,(H,16,21)
• InChIKey: DVIBBLVITUXMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 2-(2-oxopyrrolidin-1-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 2-(2-oxopyrrolidin-1-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.402618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7699983
• LogD (pH = 7.4): 0.77037174
• Log P: 0.77037686
• 摩尔折射率: 85.1937 cm^3
• 极化性: 32.362267 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.2
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5