N-cyclobutyl-5-{1-[3-(thiophen-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 784712
• 分子式: C20H24N2O2S2
• 平均质量: 388.54676
• 单一同位素质量: 388.12792002
• SMILES: N1(C(c2sc(C(=O)NC3CCC3)cc2)CCC1)C(=O)CCc1cscc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CCC1)CCc1cscc1
• InChI: InChI=1S/C20H24N2O2S2/c23-19(9-6-14-10-12-25-13-14)22-11-2-5-16(22)17-7-8-18(26-17)20(24)21-15-3-1-4-15/h7-8,10,12-13,15-16H,1-6,9,11H2,(H,21,24)
• InChIKey: RYCKNBXHTNQPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-{1-[3-(thiophen-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclobutyl-5-{1-[3-(thiophen-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclobutyl-5-{1-[3-(3-thienyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.696222
• LogD (pH = 7.4): 3.696222
• Log P: 3.6962223
• 摩尔折射率: 104.9731 cm^3
• 极化性: 40.11211 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6