1-{7-[(2-fluorophenyl)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: 829916
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: N1(C(=O)CCc2nnc([nH]2)C)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)CCc1nnc([nH]1)C
• InChI: InChI=1S/C21H28FN5O/c1-16-23-19(25-24-16)7-8-20(28)27-12-10-21(15-27)9-4-11-26(14-21)13-17-5-2-3-6-18(17)22/h2-3,5-6H,4,7-15H2,1H3,(H,23,24,25)
• InChIKey: XBIVRRVLFBBMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluorophenyl)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-fluorophenyl)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-fluorobenzyl)-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: 10.768986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.495001
• LogD (pH = 7.4): 0.25655875
• Log P: 1.0206832
• 摩尔折射率: 108.2299 cm^3
• 极化性: 40.664665 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.88
• LOG S: -3.74
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5