2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 683238
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H20N2OS/c21-18(14-12-22-17-9-2-1-6-13(14)17)20-11-5-8-16(20)15-7-3-4-10-19-15/h3-4,7,10,12,16H,1-2,5-6,8-9,11H2
• InChIKey: OLIAFGQBHXCOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]pyridine
• 别名: 2-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)pyrrolidin-2-yl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8281376
• LogD (pH = 7.4): 3.8422174
• Log P: 3.8424
• 摩尔折射率: 88.6757 cm^3
• 极化性: 33.626255 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2