N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 500616
• 分子式: C14H18ClN3O2S
• 平均质量: 327.82962
• 单一同位素质量: 327.08082551
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(c(n1)C)Cl)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H18ClN3O2S/c1-8-13(15)21-11(17-8)4-5-16-14(20)9-6-12(19)18(7-9)10-2-3-10/h9-10H,2-7H2,1H3,(H,16,20)
• InChIKey: XLAUNBUDVWKBLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.395722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49984556
• LogD (pH = 7.4): 0.49987227
• Log P: 0.49987262
• 摩尔折射率: 79.5742 cm^3
• 极化性: 31.301989 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.27
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5