8-[(4-fluoro-3-methylphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 401079
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(c(cc1)F)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C22H29FN4O/c1-17-11-18(3-4-20(17)23)13-26-9-2-7-22(14-26)8-5-21(28)27(15-22)10-6-19-12-24-16-25-19/h3-4,11-12,16H,2,5-10,13-15H2,1H3,(H,24,25)
• InChIKey: CMYUCSDEGBGDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-3-methylphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-fluoro-3-methylphenyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-fluoro-3-methylbenzyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0907283
• LogD (pH = 7.4): 1.4046474
• Log P: 2.5357044
• 摩尔折射率: 108.611 cm^3
• 极化性: 41.53026 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: 2.41
• LOG S: -4.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5