7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 819164
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(c2nccs2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)c1nccs1)F
• InChI: InChI=1S/C19H22FN3O2S/c1-25-15-3-4-16(20)14(11-15)12-22-8-2-5-19(17(22)24)6-9-23(13-19)18-21-7-10-26-18/h3-4,7,10-11H,2,5-6,8-9,12-13H2,1H3
• InChIKey: HVSMGPPVGMYYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0839698
• LogD (pH = 7.4): 3.085723
• Log P: 3.0857453
• 摩尔折射率: 99.0734 cm^3
• 极化性: 37.39369 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4