3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase编号: 844709
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: C(C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C22H27N3O5/c1-28-19-9-16-3-6-25(13-17(16)10-20(19)29-2)21(26)11-18-22(27)23-5-7-24(18)12-15-4-8-30-14-15/h4,8-10,14,18H,3,5-7,11-13H2,1-2H3,(H,23,27)
• InChIKey: YQMGMAGIRLVXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(3-furylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.424724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23287463
• LogD (pH = 7.4): 0.78021634
• Log P: 0.79446083
• 摩尔折射率: 110.9421 cm^3
• 极化性: 42.756172 Å^3
• 极化表面积: 84.25 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -0.77
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4