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

• ChemBase编号: 570703
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(F)ccc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1C)F)C
• InChI: InChI=1S/C18H23FN2O3/c1-12-13(4-3-5-15(12)19)11-21-8-6-18(7-9-21)14(17(23)24)10-16(22)20(18)2/h3-5,14H,6-11H2,1-2H3,(H,23,24)
• InChIKey: CCGRRAXIWKCMDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6939385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3768703
• LogD (pH = 7.4): -1.407866
• Log P: -1.374117
• 摩尔折射率: 88.4514 cm^3
• 极化性: 33.84577 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: 1.83
• LOG S: -3.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3