9-(2-fluoro-4-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 779817
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C)CC2)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C18H23FN2O2/c1-13-3-4-14(15(19)11-13)17(23)21-9-7-18(8-10-21)6-5-16(22)20(2)12-18/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: JKFMJGUYGLORGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-fluoro-4-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-fluoro-4-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-fluoro-4-methylbenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8119048
• LogD (pH = 7.4): 1.8119049
• Log P: 1.8119049
• 摩尔折射率: 87.3495 cm^3
• 极化性: 32.780857 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1