N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 388347
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)CCC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O2S/c1-14-5-7-15(8-6-14)12-24-13-16(11-20(24)25)21(26)22-10-9-19-23-17-3-2-4-18(17)27-19/h5-8,16H,2-4,9-13H2,1H3,(H,22,26)
• InChIKey: KZYYEASFCZICPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.342143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3840368
• LogD (pH = 7.4): 2.3848226
• Log P: 2.3848326
• 摩尔折射率: 105.8561 cm^3
• 极化性: 40.52447 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: 3.21
• LOG S: -4.74
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6