4-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-1-phenylpyrrolidin-2-one

• ChemBase编号: 845079
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CC(C1)NCCC(=O)N1Cc2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCNC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-21(24-13-11-17-6-4-5-7-18(17)15-24)10-12-23-19-14-22(27)25(16-19)20-8-2-1-3-9-20/h1-9,19,23H,10-16H2
• InChIKey: BUJUEHRSUCOING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]amino}-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-{[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino}-1-phenylpyrrolidin-2-one
• 别名: 4-{[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]amino}-1-phenyl-2-pyrrolidinone (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.95401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.805221
• LogD (pH = 7.4): 0.91799784
• Log P: 1.8284949
• 摩尔折射率: 104.8936 cm^3
• 极化性: 40.80888 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5