1-cyclopropyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 375440
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc(c(s1)C)C)C1CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-10-11(2)22-14(18-10)4-3-7-17-16(21)12-8-15(20)19(9-12)13-5-6-13/h12-13H,3-9H2,1-2H3,(H,17,21)
• InChIKey: JDNFYYCYCKFXPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6631167
• LogD (pH = 7.4): 0.6643384
• Log P: 0.664354
• 摩尔折射率: 85.4208 cm^3
• 极化性: 32.886597 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6