7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 857695
• 分子式: C21H25FN2O2S
• 平均质量: 388.4988032
• 单一同位素质量: 388.16207727
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(Cc2sccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cccs1)F
• InChI: InChI=1S/C21H25FN2O2S/c1-26-17-5-6-19(22)16(12-17)13-24-9-3-7-21(20(24)25)8-10-23(15-21)14-18-4-2-11-27-18/h2,4-6,11-12H,3,7-10,13-15H2,1H3
• InChIKey: VKQBEHBETXBJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(2-thienylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07844678
• LogD (pH = 7.4): 1.2750883
• Log P: 3.488937
• 摩尔折射率: 105.3957 cm^3
• 极化性: 40.453514 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -2.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4