5-{[(propan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 839217
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: N(Cc1cscc1)(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cscc1
• InChI: InChI=1S/C13H20N2OS/c1-10(2)15(7-11-5-6-17-9-11)8-12-3-4-13(16)14-12/h5-6,9-10,12H,3-4,7-8H2,1-2H3,(H,14,16)
• InChIKey: JASUGEZIIKTDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(propan-2-yl)(thiophen-3-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[isopropyl(thiophen-3-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[isopropyl(3-thienylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.555529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2329762
• LogD (pH = 7.4): 0.478597
• Log P: 1.7771003
• 摩尔折射率: 70.833 cm^3
• 极化性: 27.55501 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.6
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5