8-(isoquinolin-1-yl)-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 333244
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(N2CCC3(CN(CC3)C)CC2)c2c(ccn1)cccc2
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C18H23N3/c1-20-11-7-18(14-20)8-12-21(13-9-18)17-16-5-3-2-4-15(16)6-10-19-17/h2-6,10H,7-9,11-14H2,1H3
• InChIKey: OUCOHTNFJHSYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(isoquinolin-1-yl)-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(isoquinolin-1-yl)-2-methyl-2,8-diazaspiro[4.5]decane
• 别名: 1-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5528427
• LogD (pH = 7.4): 0.53472656
• Log P: 2.8394263
• 摩尔折射率: 88.029 cm^3
• 极化性: 34.79852 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.96
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1