1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 696950
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c(n(nc1)C)C)CN1C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCCC21CCN(CC2)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H29N5/c1-18-20(16-25-26(18)2)17-28-12-4-8-23(28)9-13-27(14-10-23)21-6-7-22-19(15-21)5-3-11-24-22/h3,5-7,11,15-16H,4,8-10,12-14,17H2,1-2H3
• InChIKey: MVCGLIZHPMKXGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52501655
• LogD (pH = 7.4): 0.93760103
• Log P: 2.947211
• 摩尔折射率: 125.9553 cm^3
• 极化性: 44.69069 Å^3
• 极化表面积: 37.19 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: 2.52
• LOG S: -3.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3