7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 521323
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)c(ncs1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1scnc1C)F
• InChI: InChI=1S/C21H26FN3O2S/c1-15-19(28-14-23-15)20(26)25-9-7-21(13-25)6-3-8-24(12-21)11-16-10-17(27-2)4-5-18(16)22/h4-5,10,14H,3,6-9,11-13H2,1-2H3
• InChIKey: ZOPUIDSPNJAHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2,7-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): 0.3408449
• LogD (pH = 7.4): 2.0234764
• Log P: 2.4511268
• 摩尔折射率: 108.5876 cm^3
• 极化性: 41.165066 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3