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

• ChemBase编号: 709095
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCCn1cncn1)F
• InChI: InChI=1S/C22H30FN5O2/c1-30-19-5-6-20(23)18(12-19)13-26-9-3-7-22(14-26)8-11-27(15-22)21(29)4-2-10-28-17-24-16-25-28/h5-6,12,16-17H,2-4,7-11,13-15H2,1H3
• InChIKey: METZSWOEDTXAPI-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -0.5797026
• LogD (pH = 7.4): 1.1299802
• Log P: 1.6159391
• 摩尔折射率: 125.3639 cm^3
• 极化性: 43.26717 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.27
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6