2-[(3,5-difluorophenyl)methyl]-8-[3-(1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 658331
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCn1cncc1)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)CCCn1cncc1
• InChI: InChI=1S/C21H26F2N4O/c22-18-10-17(11-19(23)12-18)14-27-15-21(13-20(27)28)2-7-25(8-3-21)5-1-6-26-9-4-24-16-26/h4,9-12,16H,1-3,5-8,13-15H2
• InChIKey: RTESTQWEURCKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[3-(1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[3-(imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[3-(1H-imidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1329808
• LogD (pH = 7.4): -0.45177868
• Log P: 1.6069078
• 摩尔折射率: 104.4005 cm^3
• 极化性: 39.38886 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.6
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6