8-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 506047
• 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(CC2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c1-20-16(22)10-13(17(23)24)18(20)5-7-21(8-6-18)11-12-3-4-15(25-2)14(19)9-12/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: UGGUKVDJMNNFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3-fluoro-4-methoxybenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.81

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.6933935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.03439
• LogD (pH = 7.4): -2.1411397
• Log P: -2.0342586
• 摩尔折射率: 89.8734 cm^3
• 极化性: 34.635006 Å^3
• 极化表面积: 70.08 Å^2