1-[(4,5-dimethylfuran-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 705459
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(oc(c(c1)C)C)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H29N3O/c1-18-15-22(28-19(18)2)17-27-12-4-8-24(27)9-13-26(14-10-24)21-6-7-23-20(16-21)5-3-11-25-23/h3,5-7,11,15-16H,4,8-10,12-14,17H2,1-2H3
• InChIKey: JENFBKCZNCSBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• 别名: 6-{1-[(4,5-dimethyl-2-furyl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5948103
• LogD (pH = 7.4): 1.9896123
• Log P: 4.093019
• 摩尔折射率: 114.484 cm^3
• 极化性: 44.754017 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.51
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3