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

• ChemBase编号: 513248
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)CCC2)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1sc2c(n1)CCC2)C
• InChI: InChI=1S/C17H25N3O2S/c1-11(2)9-20-10-12(8-16(20)21)17(22)18-7-6-15-19-13-4-3-5-14(13)23-15/h11-12H,3-10H2,1-2H3,(H,18,22)
• InChIKey: CVJLABLKOMFJNJ-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-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-isobutyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.472734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3904454
• LogD (pH = 7.4): 1.3912313
• Log P: 1.3912414
• 摩尔折射率: 89.9465 cm^3
• 极化性: 34.719337 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: 2.67
• LOG S: -3.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6