8-(6-methylpyridin-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 752694
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n(nc1C)C)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H31N5/c1-16-7-5-8-20(22-16)25-13-10-21(11-14-25)9-6-12-26(21)15-19-17(2)23-24(4)18(19)3/h5,7-8H,6,9-15H2,1-4H3
• InChIKey: SXHJCUMTSZNAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridin-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(6-methylpyridin-2-yl)-1-[(trimethylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane
• 别名: 8-(6-methyl-2-pyridinyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-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): -2.2954314
• LogD (pH = 7.4): 0.23646824
• Log P: 2.429082
• 摩尔折射率: 119.3736 cm^3
• 极化性: 40.66666 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: 2.65
• LOG S: -3.03
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3