1-(4-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 706695
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1(CC2(CN(Cc3c(F)cccc3)CCC2)CC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H32FN3O/c1-18(27)25-12-7-20(8-13-25)26-14-10-22(17-26)9-4-11-24(16-22)15-19-5-2-3-6-21(19)23/h2-3,5-6,20H,4,7-17H2,1H3
• InChIKey: NNGLCYMVWZSJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}piperidin-1-yl)ethanone
• 别名: 2-(1-acetyl-4-piperidinyl)-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9816785
• LogD (pH = 7.4): -0.8121143
• Log P: 1.8588272
• 摩尔折射率: 107.321 cm^3
• 极化性: 41.514557 Å^3
• 极化表面积: 26.79 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: 1.76
• LOG S: -1.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3