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

• ChemBase编号: 450545
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(n(ccn1)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: Cc1cccc(n1)N1CCC2(CC1)CCCN2Cc1nccn1C
• InChI: InChI=1S/C19H27N5/c1-16-5-3-6-17(21-16)23-12-8-19(9-13-23)7-4-11-24(19)15-18-20-10-14-22(18)2/h3,5-6,10,14H,4,7-9,11-13,15H2,1-2H3
• InChIKey: ZESDMBROKRDQGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-8-(6-methyl-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): -2.1287742
• LogD (pH = 7.4): 0.85533136
• Log P: 1.8486629
• 摩尔折射率: 97.9075 cm^3
• 极化性: 37.14809 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: 2.15
• LOG S: -2.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3