1-(pyridin-3-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-2-one

• ChemBase编号: 360264
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: C1(C(=O)N2Cc3c(scc3)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H19N3O2S/c22-17-8-15(12-21(17)10-13-2-1-5-19-9-13)18(23)20-6-3-16-14(11-20)4-7-24-16/h1-2,4-5,7,9,15H,3,6,8,10-12H2
• InChIKey: ACSXXCBGIABFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyrrolidin-2-one
• 别名: 4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7748976
• LogD (pH = 7.4): 0.8461623
• Log P: 0.84717196
• 摩尔折射率: 92.2343 cm^3
• 极化性: 35.22498 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3