9-[(2,3-difluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 730275
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)F)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c22-18-3-1-2-16(20(18)23)13-26-10-7-21(8-11-26)6-4-19(28)27(14-21)9-5-17-12-24-15-25-17/h1-3,12,15H,4-11,13-14H2,(H,24,25)
• InChIKey: DFFVIFGZAMVSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3-difluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,3-difluorophenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-difluorobenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8865369
• LogD (pH = 7.4): 1.5318341
• Log P: 2.0090775
• 摩尔折射率: 103.9402 cm^3
• 极化性: 39.4631 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.78
• LOG S: -3.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5