8-(6-methylpyridin-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 557382
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(n(ccn1)CCC)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC21CCN(CC2)c1cccc(n1)C
• InChI: InChI=1S/C21H31N5/c1-3-12-24-16-11-22-20(24)17-26-13-5-8-21(26)9-14-25(15-10-21)19-7-4-6-18(2)23-19/h4,6-7,11,16H,3,5,8-10,12-15,17H2,1-2H3
• InChIKey: XJIHLRYNSGLMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridin-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(6-methylpyridin-2-yl)-1-[(1-propylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decane
• 别名: 8-(6-methyl-2-pyridinyl)-1-[(1-propyl-1H-imidazol-2-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): -1.194515
• LogD (pH = 7.4): 1.7894752
• Log P: 2.7279932
• 摩尔折射率: 107.1801 cm^3
• 极化性: 40.83541 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: 3.21
• LOG S: -3.51
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5