3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione

• ChemBase编号: 583976
• 分子式: C29H29N3O4
• 平均质量: 483.55826
• 单一同位素质量: 483.21580642
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N1Cc2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O4/c33-26(31-16-13-22-8-4-5-9-23(22)21-31)18-29(24-10-2-1-3-11-24)19-27(34)32(28(29)35)15-7-17-36-25-12-6-14-30-20-25/h1-6,8-12,14,20H,7,13,15-19,21H2
• InChIKey: IDLBTBUMAVUCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.607098
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4085863
• LogD (pH = 7.4): 2.4774716
• Log P: 2.478444
• 摩尔折射率: 135.4135 cm^3
• 极化性: 52.420486 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.76
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8