N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 651103
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ccncc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CSc1ccncc1
• InChI: InChI=1S/C20H21N3O2S/c24-19(13-26-18-5-7-21-8-6-18)22-16-11-20(25)23(12-16)17-9-14-3-1-2-4-15(14)10-17/h1-8,16-17H,9-13H2,(H,22,24)
• InChIKey: NPFBQGJLDUDDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.017907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2216543
• LogD (pH = 7.4): 1.3221219
• Log P: 1.323611
• 摩尔折射率: 102.0593 cm^3
• 极化性: 39.60051 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: 2.5
• LOG S: -3.6
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5