1-[(1-methylpiperidin-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 314092
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: n1c(N2CCC3(N(CC4CCN(CC4)C)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: CN1CCC(CC1)CN1CCCC21CCN(CC2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H33N5/c1-26-13-7-19(8-14-26)18-28-12-4-9-23(28)10-15-27(16-11-23)22-17-24-20-5-2-3-6-21(20)25-22/h2-3,5-6,17,19H,4,7-16,18H2,1H3
• InChIKey: KIOVMLHOHCVCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methylpiperidin-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylpiperidin-4-yl)methyl]-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 2-{1-[(1-methyl-4-piperidinyl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7216146
• LogD (pH = 7.4): -1.6851406
• Log P: 2.8453588
• 摩尔折射率: 115.3433 cm^3
• 极化性: 45.734512 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.19
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3