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

• ChemBase编号: 391376
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: N1(C(=O)Cn2ncnc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)Cn1cncn1)F
• InChI: InChI=1S/C20H26FN5O2/c1-28-17-3-4-18(21)16(9-17)10-24-7-2-5-20(12-24)6-8-25(13-20)19(27)11-26-15-22-14-23-26/h3-4,9,14-15H,2,5-8,10-13H2,1H3
• InChIKey: VTWVGLDADDIQGO-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-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(1H-1,2,4-triazol-1-ylacetyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1053355
• LogD (pH = 7.4): 0.60430706
• Log P: 1.0902652
• 摩尔折射率: 115.9095 cm^3
• 极化性: 39.59899 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.42
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4