2-{2-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid

• ChemBase编号: 382552
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(CC(=O)O)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H17N3O5/c20-13-8-17-16(24)19(13)9-14(21)18-6-5-10-3-1-2-4-11(10)12(18)7-15(22)23/h1-4,12H,5-9H2,(H,17,24)(H,22,23)
• InChIKey: ANHVIZHQVBGNDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid
• IUPAC传统名: {2-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl}acetic acid
• 别名: {2-[(2,5-dioxo-1-imidazolidinyl)acetyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0995393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9832093
• LogD (pH = 7.4): -3.6682653
• Log P: -0.5690268
• 摩尔折射率: 82.0194 cm^3
• 极化性: 31.558653 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.8
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4