3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-fluoro-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 434651
• 分子式: C26H29FN2O4
• 平均质量: 452.5178632
• 单一同位素质量: 452.21113564
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1Cc2c(cc(c(c2)OC)OC)CC1)CC1OCCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1cc2ccc(cc2n(c1=O)CC1CCCO1)F
• InChI: InChI=1S/C26H29FN2O4/c1-31-24-11-17-7-8-28(14-19(17)12-25(24)32-2)15-20-10-18-5-6-21(27)13-23(18)29(26(20)30)16-22-4-3-9-33-22/h5-6,10-13,22H,3-4,7-9,14-16H2,1-2H3
• InChIKey: PFSXXVXAAPPIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7-fluoro-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-fluoro-1-(oxolan-2-ylmethyl)quinolin-2-one
• 别名: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-7-fluoro-1-(tetrahydro-2-furanylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.37148
• LogD (pH = 7.4): 2.9789078
• Log P: 3.2950444
• 摩尔折射率: 125.5734 cm^3
• 极化性: 47.700706 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.78
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4