N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 553723
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cscc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CN(C(=O)C1)C1Cc2c(C1)cccc2)CCc1ccsc1
• InChI: InChI=1S/C20H22N2O2S/c23-19(6-5-14-7-8-25-13-14)21-17-11-20(24)22(12-17)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,13,17-18H,5-6,9-12H2,(H,21,23)
• InChIKey: RHVGQNMYUCMMLG-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]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(thiophen-3-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-3-(3-thienyl)propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.42
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6091757
• LogD (pH = 7.4): 2.6091757
• Log P: 2.6091757
• 摩尔折射率: 98.2395 cm^3
• 极化性: 37.945805 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.494184
• 质子受体: 2