1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 382009
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n(nc1)CCC)C)CN1C2(CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C21H31N5/c1-3-12-26-18(2)19(16-23-26)17-25-13-6-8-21(25)9-14-24(15-10-21)20-7-4-5-11-22-20/h4-5,7,11,16H,3,6,8-10,12-15,17H2,1-2H3
• InChIKey: JWPKJUWIBYFNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-8-(2-pyridinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9420171
• LogD (pH = 7.4): 1.2335057
• Log P: 3.045672
• 摩尔折射率: 119.4632 cm^3
• 极化性: 40.825493 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.16
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5