4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 454179
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: C1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCc2c(C1)cccc2Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-20(2)8-9-21-12-14(10-17(21)23)18(24)22-7-6-15-13(11-22)4-3-5-16(15)19/h3-5,14H,6-12H2,1-2H3
• InChIKey: GOUTWQVYXVDDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• 别名: 4-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[2-(dimethylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8044965
• LogD (pH = 7.4): -0.0491825
• Log P: 1.0501791
• 摩尔折射率: 95.6022 cm^3
• 极化性: 36.788494 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4