5-{1-[4-(2,3-dihydro-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 846181
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2S/c22-21(26)19-10-9-18(27-19)17-7-3-12-24(17)20(25)8-4-11-23-13-15-5-1-2-6-16(15)14-23/h1-2,5-6,9-10,17H,3-4,7-8,11-14H2,(H2,22,26)
• InChIKey: BEDOYBUMBNHCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(2,3-dihydro-1H-isoindol-2-yl)butanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[4-(1,3-dihydro-2H-isoindol-2-yl)butanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07814704
• LogD (pH = 7.4): 1.6867868
• Log P: 2.3959353
• 摩尔折射率: 107.8861 cm^3
• 极化性: 41.112507 Å^3
• 极化表面积: 66.64 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: 1.49
• LOG S: -3.27
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6