1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 347430
• 分子式: C22H31F2N3O
• 平均质量: 391.4978464
• 单一同位素质量: 391.24351907
• SMILES: N1(C(=O)CN2CCCCC2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CN1CCCCC1
• InChI: InChI=1S/C22H31F2N3O/c23-19-6-5-18(13-20(19)24)14-26-11-4-7-22(16-26)8-12-27(17-22)21(28)15-25-9-2-1-3-10-25/h5-6,13H,1-4,7-12,14-17H2
• InChIKey: HOQFAFFWTRZMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-(piperidin-1-yl)ethanone
• 别名: 7-(3,4-difluorobenzyl)-2-(1-piperidinylacetyl)-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): -1.6633753
• LogD (pH = 7.4): 1.7437297
• Log P: 2.7165878
• 摩尔折射率: 107.6573 cm^3
• 极化性: 41.189754 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4