4-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase编号: 576246
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(C(=O)N2CCC(CCC(=O)N3Cc4c(CC3)cccc4)CC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O3/c26-19(25-12-9-16-3-1-2-4-17(16)14-25)6-5-15-7-10-24(11-8-15)20(27)18-13-22-21(28)23-18/h1-4,15,18H,5-14H2,(H2,22,23,28)
• InChIKey: OFFFUCQGUDSIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC传统名: 4-{4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidine-1-carbonyl}imidazolidin-2-one
• 别名: 4-({4-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]piperidin-1-yl}carbonyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.362996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35339415
• LogD (pH = 7.4): 0.35339394
• Log P: 0.3533944
• 摩尔折射率: 105.5083 cm^3
• 极化性: 40.54546 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.58
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4