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

• ChemBase编号: 478057
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O/c24-20(15-22-13-10-16-6-1-2-7-17(16)14-22)23-12-5-9-19(23)18-8-3-4-11-21-18/h1-4,6-8,11,19H,5,9-10,12-15H2
• InChIKey: CFBYXSFFNPTCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)pyrrolidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-[2-oxo-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethyl]-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): 0.6674567
• LogD (pH = 7.4): 2.103194
• Log P: 2.2789502
• 摩尔折射率: 94.8303 cm^3
• 极化性: 36.80057 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