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

• ChemBase编号: 816588
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: N1(C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1)Cc1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H29N5/c1-2-23-26-16-19(17-27-23)18-29-12-4-8-24(29)9-13-28(14-10-24)21-6-7-22-20(15-21)5-3-11-25-22/h3,5-7,11,15-17H,2,4,8-10,12-14,18H2,1H3
• InChIKey: NYGBDRPCQMRIKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.04
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.37

JChem

• 摩尔折射率: 117.8178 cm^3
• 极化性: 46.183144 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25686193
• LogD (pH = 7.4): 2.0905144
• Log P: 3.500547