2-{9-[(4-fluoro-3-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 677226
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(c(c2)C)F)CCC1=O
• InChI: InChI=1S/C19H26FN3O2/c1-14-10-15(2-3-16(14)20)11-22-8-6-19(7-9-22)5-4-18(25)23(13-19)12-17(21)24/h2-3,10H,4-9,11-13H2,1H3,(H2,21,24)
• InChIKey: LKKKYMGOLGNASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(4-fluoro-3-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(4-fluoro-3-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[9-(4-fluoro-3-methylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.1324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7995249
• LogD (pH = 7.4): -0.060279608
• Log P: 1.1263499
• 摩尔折射率: 94.9272 cm^3
• 极化性: 36.353374 Å^3
• 极化表面积: 66.64 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: 1.31
• LOG S: -2.85
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4