5,6-dimethoxy-2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 655519
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H26N2O5/c1-26-17-6-5-16-15(19(17)27-2)7-10-22(20(16)25)13-18(24)23-11-12-28-21(14-23)8-3-4-9-21/h5-7,10H,3-4,8-9,11-14H2,1-2H3
• InChIKey: CGGFVRMOEHSEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-(2-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-oxoethyl)isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[2-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2-oxoethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.242939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4109262
• LogD (pH = 7.4): 1.4109262
• Log P: 1.4109262
• 摩尔折射率: 104.3364 cm^3
• 极化性: 39.884396 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.66
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4