5-({[(dimethyl-1,3-thiazol-5-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 699752
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: c1(sc(nc1C)C)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C14H23N3OS/c1-9(2)17(7-12-5-6-14(18)16-12)8-13-10(3)15-11(4)19-13/h9,12H,5-8H2,1-4H3,(H,16,18)
• InChIKey: HOJOPNYDRWMVQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(dimethyl-1,3-thiazol-5-yl)methyl](propan-2-yl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[(dimethyl-1,3-thiazol-5-yl)methyl](isopropyl)amino}methyl)pyrrolidin-2-one
• 别名: 5-{[[(2,4-dimethyl-1,3-thiazol-5-yl)methyl](isopropyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.3610735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8426508
• LogD (pH = 7.4): -0.093435206
• Log P: 1.0423255
• 摩尔折射率: 77.7519 cm^3
• 极化性: 30.207989 Å^3
• 极化表面积: 45.23 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: 0.48
• LOG S: -1.66
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5