N-cyclopropyl-5-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 548268
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2sc(C(=O)NC3CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N3O2S2/c1-11-19-13(10-24-11)9-17(22)21-8-2-3-14(21)15-6-7-16(25-15)18(23)20-12-4-5-12/h6-7,10,12,14H,2-5,8-9H2,1H3,(H,20,23)
• InChIKey: CGUVMJJSCBIILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclopropyl-5-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1929934
• LogD (pH = 7.4): 2.1943336
• Log P: 2.1943507
• 摩尔折射率: 97.9424 cm^3
• 极化性: 37.356766 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: 2.47
• LOG S: -4.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5