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

• ChemBase编号: 485648
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c21-20(25)18-8-7-17(26-18)16-6-3-10-23(16)19(24)9-11-22-12-14-4-1-2-5-15(14)13-22/h1-2,4-5,7-8,16H,3,6,9-13H2,(H2,21,25)
• InChIKey: LZBRVSFWZFWQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2,3-dihydro-1H-isoindol-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(1,3-dihydroisoindol-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-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): -0.18074563
• LogD (pH = 7.4): 1.55261
• Log P: 2.1072743
• 摩尔折射率: 103.1311 cm^3
• 极化性: 39.273766 Å^3
• 极化表面积: 66.64 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: 1.43
• LOG S: -3.11
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5