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

• ChemBase编号: 775537
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cn1c(ncc1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C21H24F2N4O2/c1-15-24-4-7-26(15)13-20(29)25-5-2-21(3-6-25)11-19(28)27(14-21)12-16-8-17(22)10-18(23)9-16/h4,7-10H,2-3,5-6,11-14H2,1H3
• InChIKey: RQCDVHUXMZKXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[2-(2-methylimidazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(2-methyl-1H-imidazol-1-yl)acetyl]-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): -0.23357019
• LogD (pH = 7.4): 0.5513699
• Log P: 0.7697611
• 摩尔折射率: 103.6569 cm^3
• 极化性: 39.142326 Å^3
• 极化表面积: 58.44 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: 1.28
• LOG S: -3.23
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4