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

• ChemBase编号: 539647
• 分子式: C22H23N3O2S2
• 平均质量: 425.56692
• 单一同位素质量: 425.12316899
• SMILES: n1c(csc1CNC(=O)CCC1(NC(=O)CC1)Cc1sccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1scc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1cccs1
• InChI: InChI=1S/C22H23N3O2S2/c26-19(23-14-21-24-18(15-29-21)16-5-2-1-3-6-16)8-10-22(11-9-20(27)25-22)13-17-7-4-12-28-17/h1-7,12,15H,8-11,13-14H2,(H,23,26)(H,25,27)
• InChIKey: FGYGVQBTEPXMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.517675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2398224
• LogD (pH = 7.4): 3.2398405
• Log P: 3.239841
• 摩尔折射率: 114.3557 cm^3
• 极化性: 45.5561 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: 2.7
• LOG S: -4.29
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8