N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 528446
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: n1c(sc(c1C)C)CNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C15H24N4O2S/c1-10-11(2)22-13(17-10)8-16-15(21)12-7-14(20)19(9-12)6-5-18(3)4/h12H,5-9H2,1-4H3,(H,16,21)
• InChIKey: PMXQMPPHHBHAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.624754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.163516
• LogD (pH = 7.4): -1.4076092
• Log P: -0.30823997
• 摩尔折射率: 86.7743 cm^3
• 极化性: 33.30019 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6