1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 822630
• 分子式: C22H27ClN6
• 平均质量: 410.94298
• 单一同位素质量: 410.19857257
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C22H27ClN6/c1-16-7-8-20(25-24-16)28-13-10-22(11-14-28)9-4-12-29(22)15-18-21-17(23)5-3-6-19(21)27(2)26-18/h3,5-8H,4,9-15H2,1-2H3
• InChIKey: QLHDWZDTPZPNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(4-chloro-1-methylindazol-3-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.28358775
• LogD (pH = 7.4): 2.075956
• Log P: 2.822775
• 摩尔折射率: 130.106 cm^3
• 极化性: 45.63369 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3