1-cyclopentyl-5-oxo-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 454518
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)C(C)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-12(2)18-20-14(11-24-18)7-8-19-17(23)13-9-16(22)21(10-13)15-5-3-4-6-15/h11-13,15H,3-10H2,1-2H3,(H,19,23)
• InChIKey: QHENSDAJGQECJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.44555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8613064
• LogD (pH = 7.4): 1.8624765
• Log P: 1.8624915
• 摩尔折射率: 94.0129 cm^3
• 极化性: 36.63259 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: 1.6
• LOG S: -3.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6