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

• ChemBase编号: 528960
• 分子式: C22H30FN5O2
• 平均质量: 415.5043032
• 单一同位素质量: 415.23835345
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1nnc([nH]1)C)F
• InChI: InChI=1S/C22H30FN5O2/c1-16-24-20(26-25-16)6-7-21(29)28-11-9-22(15-28)8-3-10-27(14-22)13-17-12-18(30-2)4-5-19(17)23/h4-5,12H,3,6-11,13-15H2,1-2H3,(H,24,25,26)
• InChIKey: XYWKFFBLYPXBDO-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}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(5-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.719667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3336459
• LogD (pH = 7.4): 0.3617235
• Log P: 0.86301196
• 摩尔折射率: 114.6931 cm^3
• 极化性: 43.2002 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.63
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5