8-[(5-fluoro-2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 658814
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O)F
• InChI: InChI=1S/C18H23FN2O4/c1-20-16(22)10-14(17(23)24)18(20)5-7-21(8-6-18)11-12-9-13(19)3-4-15(12)25-2/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: KSFWDYFQGFSZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-fluoro-2-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-fluoro-2-methoxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4761326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.036156
• LogD (pH = 7.4): -2.1788962
• Log P: -2.0389414
• 摩尔折射率: 89.8734 cm^3
• 极化性: 34.63474 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4