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

• ChemBase编号: 332219
• 分子式: C19H25FN2O5
• 平均质量: 380.4106032
• 单一同位素质量: 380.17475013
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(CC(=O)N3C)C(=O)O)c(cc1OC)F
• InChI: InChI=1S/C19H25FN2O5/c1-21-17(23)9-13(18(24)25)19(21)4-6-22(7-5-19)11-12-8-15(26-2)16(27-3)10-14(12)20/h8,10,13H,4-7,9,11H2,1-3H3,(H,24,25)
• InChIKey: RZILUODMVHSRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6497562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1712303
• LogD (pH = 7.4): -2.3870301
• Log P: -2.1765409
• 摩尔折射率: 96.3366 cm^3
• 极化性: 37.186325 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.02
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5