2-acetyl-8-[(3-fluoro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 857244
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1C)F
• InChI: InChI=1S/C19H25FN2O3/c1-13-15(4-3-5-16(13)20)11-21-8-6-19(7-9-21)10-17(18(24)25)22(12-19)14(2)23/h3-5,17H,6-12H2,1-2H3,(H,24,25)
• InChIKey: WQNBDCGPXLVDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(3-fluoro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(3-fluoro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(3-fluoro-2-methylbenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5743532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8541522
• LogD (pH = 7.4): -0.8672101
• Log P: -0.8517387
• 摩尔折射率: 92.895 cm^3
• 极化性: 35.677692 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3