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

• ChemBase编号: 746739
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: N1(C(=O)CC(C(=O)NCCc2nc(sc2)N)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1csc(n1)N)C
• InChI: InChI=1S/C14H23N5O2S/c1-18(2)5-6-19-8-10(7-12(19)20)13(21)16-4-3-11-9-22-14(15)17-11/h9-10H,3-8H2,1-2H3,(H2,15,17)(H,16,21)
• InChIKey: RIMPMFQSUZSJRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.9848287
• 摩尔折射率: 86.1504 cm^3
• 极化性: 32.776073 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.384245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8985522
• LogD (pH = 7.4): -2.0849893

Provided by Chembridge

• Log P: -1.34
• LOG S: -1.74
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2