3-(2,5-dioxoimidazolidin-4-yl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]propanamide

• ChemBase编号: 713712
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(NCC(N1CCc2c(C1)cccc2)(C)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C19H26N4O3/c1-19(2,23-10-9-13-5-3-4-6-14(13)11-23)12-20-16(24)8-7-15-17(25)22-18(26)21-15/h3-6,15H,7-12H2,1-2H3,(H,20,24)(H2,21,22,25,26)
• InChIKey: KBWFGWAULNHNSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-methylpropyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.657812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0548623
• LogD (pH = 7.4): -0.28550607
• Log P: 0.49555078
• 摩尔折射率: 98.0476 cm^3
• 极化性: 37.901325 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6