1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one

• ChemBase编号: 819256
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCN2C(=O)CCC2)Cc2c(scc2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCCC1=O)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H27N3O3S/c24-18-3-1-8-21(18)9-2-10-22-14-16(4-5-19(22)25)20(26)23-11-6-17-15(13-23)7-12-27-17/h7,12,16H,1-6,8-11,13-14H2
• InChIKey: PKLUIBIGWKKRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)propyl]-5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}piperidin-2-one
• 别名: 5-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31744108
• LogD (pH = 7.4): 0.31744146
• Log P: 0.3174415
• 摩尔折射率: 104.4306 cm^3
• 极化性: 39.93336 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.62
• LOG S: -1.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5