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

• ChemBase编号: 703881
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)C)CC2)CC(O)C
• Canonical SMILES: CC(CN1CC2(CCN(CC2)Cc2ccc(c(c2)C)F)CCC1=O)O
• InChI: InChI=1S/C20H29FN2O2/c1-15-11-17(3-4-18(15)21)13-22-9-7-20(8-10-22)6-5-19(25)23(14-20)12-16(2)24/h3-4,11,16,24H,5-10,12-14H2,1-2H3
• InChIKey: MEHTYZMNSUTTBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7440929
• LogD (pH = 7.4): 0.99515253
• Log P: 2.1817822
• 摩尔折射率: 97.7315 cm^3
• 极化性: 37.587093 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.18
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4