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

• ChemBase编号: 389394
• 分子式: C23H35F2N3
• 平均质量: 391.5409064
• 单一同位素质量: 391.27990458
• SMILES: N1(CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H35F2N3/c1-2-11-26-13-7-20(8-14-26)28-15-10-23(18-28)9-4-12-27(17-23)16-19-5-3-6-21(24)22(19)25/h3,5-6,20H,2,4,7-18H2,1H3
• InChIKey: XXFJUSBOOUCCEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(1-propylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(1-propylpiperidin-4-yl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(1-propyl-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): -2.7848058
• LogD (pH = 7.4): 0.08543708
• Log P: 3.6539652
• 摩尔折射率: 112.5388 cm^3
• 极化性: 43.32185 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.16
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3