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

• ChemBase编号: 719005
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)sc2c(c1)CCCC2
• Canonical SMILES: O=C(N1CCCC1c1cccnc1)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C18H20N2OS/c21-18(17-11-13-5-1-2-8-16(13)22-17)20-10-4-7-15(20)14-6-3-9-19-12-14/h3,6,9,11-12,15H,1-2,4-5,7-8,10H2
• InChIKey: PIZRKPGZJUPXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6725926
• LogD (pH = 7.4): 3.7402256
• Log P: 3.7411785
• 摩尔折射率: 88.9069 cm^3
• 极化性: 33.63116 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: 2.95
• LOG S: -2.7
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2