5-ethyl-5-(3-oxo-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)pyrrolidin-2-one

• ChemBase编号: 435067
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)CC)Cc2c(scc2)CC1
• Canonical SMILES: CCC1(CCC(=O)N2CCc3c(C2)ccs3)CCC(=O)N1
• InChI: InChI=1S/C16H22N2O2S/c1-2-16(7-3-14(19)17-16)8-4-15(20)18-9-5-13-12(11-18)6-10-21-13/h6,10H,2-5,7-9,11H2,1H3,(H,17,19)
• InChIKey: JETNNJARENFBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(3-oxo-3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)pyrrolidin-2-one
• IUPAC传统名: 5-ethyl-5-(3-oxo-3-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)pyrrolidin-2-one
• 别名: 5-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-5-ethyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.248259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6045663
• LogD (pH = 7.4): 1.6045666
• Log P: 1.6045666
• 摩尔折射率: 83.1674 cm^3
• 极化性: 32.05563 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.91
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3