2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 527446
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5O3/c26-17(13-25-18(27)11-23-20(25)28)22-10-15-6-3-8-21-19(15)24-9-7-14-4-1-2-5-16(14)12-24/h1-6,8H,7,9-13H2,(H,22,26)(H,23,28)
• InChIKey: ZNZDGARMYNARQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.604021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.020371644
• LogD (pH = 7.4): 0.62006676
• Log P: 0.64183605
• 摩尔折射率: 103.8663 cm^3
• 极化性: 38.857655 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.34
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5