N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 748357
• 分子式: C15H23ClN4O2S
• 平均质量: 358.88672
• 单一同位素质量: 358.12302468
• SMILES: s1c(c(nc1CCNC(=O)C1CN(C(=O)C1)CCN(C)C)C)Cl
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nc(c(s1)Cl)C)C
• InChI: InChI=1S/C15H23ClN4O2S/c1-10-14(16)23-12(18-10)4-5-17-15(22)11-8-13(21)20(9-11)7-6-19(2)3/h11H,4-9H2,1-3H3,(H,17,22)
• InChIKey: UGJKOWUNJAEJHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.80175
• LogD (pH = 7.4): -1.0464094
• Log P: 0.052952617
• 摩尔折射率: 90.3821 cm^3
• 极化性: 35.366474 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7