1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 593740
• 分子式: C22H28FN3O2S
• 平均质量: 417.5400232
• 单一同位素质量: 417.18862637
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)Cc1csc(n1)C)F
• InChI: InChI=1S/C22H28FN3O2S/c1-16-24-18(13-29-16)11-21(27)26-9-7-22(15-26)6-3-8-25(14-22)12-17-10-19(28-2)4-5-20(17)23/h4-5,10,13H,3,6-9,11-12,14-15H2,1-2H3
• InChIKey: NOPYWVSREOIVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.47964397
• LogD (pH = 7.4): 2.1904247
• Log P: 2.6763976
• 摩尔折射率: 112.3321 cm^3
• 极化性: 43.191246 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4