7-[(2,3-difluorophenyl)methyl]-2-(1-ethylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 548517
• 分子式: C22H33F2N3
• 平均质量: 377.5143264
• 单一同位素质量: 377.26425451
• SMILES: N1(CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H33F2N3/c1-2-25-12-7-19(8-13-25)27-14-10-22(17-27)9-4-11-26(16-22)15-18-5-3-6-20(23)21(18)24/h3,5-6,19H,2,4,7-17H2,1H3
• InChIKey: GREOZSGUGSNWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(1-ethylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(1-ethylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(1-ethyl-4-piperidinyl)-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): -3.0348053
• LogD (pH = 7.4): -0.2469469
• Log P: 3.1314428
• 摩尔折射率: 108.0148 cm^3
• 极化性: 41.481537 Å^3
• 极化表面积: 9.72 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: 3.76
• LOG S: -1.71
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3