2-(1-acetylpiperidin-4-yl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 503334
• 分子式: C22H30FN3O2
• 平均质量: 387.4909032
• 单一同位素质量: 387.23220544
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(C2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN3O2/c1-17(27)24-12-7-19(8-13-24)26-14-10-22(16-26)9-4-11-25(21(22)28)15-18-5-2-3-6-20(18)23/h2-3,5-6,19H,4,7-16H2,1H3
• InChIKey: AWIJWUHBGGKIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-acetylpiperidin-4-yl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-acetylpiperidin-4-yl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1-acetyl-4-piperidinyl)-7-(2-fluorobenzyl)-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): -2.203722
• LogD (pH = 7.4): -1.3577986
• Log P: 1.262954
• 摩尔折射率: 107.1523 cm^3
• 极化性: 41.214752 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.75
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3