2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 631316
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O/c24-20(23-13-9-16-6-1-2-7-18(16)15-23)19(22-11-3-4-12-22)17-8-5-10-21-14-17/h1-2,5-8,10,14,19H,3-4,9,11-13,15H2
• InChIKey: NRICWPAKOVBDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24027975
• LogD (pH = 7.4): 1.86299
• Log P: 2.1974783
• 摩尔折射率: 95.3525 cm^3
• 极化性: 36.875843 Å^3
• 极化表面积: 36.44 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: 2.44
• LOG S: -2.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3