7-[(2-fluorophenyl)methyl]-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 738126
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-17-7-8-21-19(13-17)22(27-26-21)23(30)29-12-10-24(16-29)9-4-11-28(15-24)14-18-5-2-3-6-20(18)25/h2-3,5-8,13H,4,9-12,14-16H2,1H3,(H,26,27)
• InChIKey: LTFCWMZERYFMCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluorobenzyl)-2-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.390502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4711709
• LogD (pH = 7.4): 3.2311895
• Log P: 3.9085293
• 摩尔折射率: 117.2247 cm^3
• 极化性: 45.131714 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 4.29
• LOG S: -5.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3