3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

• ChemBase编号: 324570
• 分子式: C22H23N3O2S2
• 平均质量: 425.56692
• 单一同位素质量: 425.12316899
• SMILES: c1(c(scn1)CNC(=O)CCC1(NC(=O)CC1)Cc1cscc1)c1ccccc1
• Canonical SMILES: O=C(NCc1scnc1c1ccccc1)CCC1(CCC(=O)N1)Cc1cscc1
• InChI: InChI=1S/C22H23N3O2S2/c26-19(23-13-18-21(24-15-29-18)17-4-2-1-3-5-17)6-9-22(10-7-20(27)25-22)12-16-8-11-28-14-16/h1-5,8,11,14-15H,6-7,9-10,12-13H2,(H,23,26)(H,25,27)
• InChIKey: ONOCYBUZLXYVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 3-[5-oxo-2-(3-thienylmethyl)-2-pyrrolidinyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.877295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.166644
• LogD (pH = 7.4): 3.166674
• Log P: 3.1666744
• 摩尔折射率: 114.9183 cm^3
• 极化性: 45.554028 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.77
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8