8-{[2-(2-fluorophenyl)ethyl]carbamoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 684368
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)NCCc1c(F)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O4/c1-22-16(24)12-14(17(25)26)19(22)7-10-23(11-8-19)18(27)21-9-6-13-4-2-3-5-15(13)20/h2-5,14H,6-12H2,1H3,(H,21,27)(H,25,26)
• InChIKey: PAFNMEOTBUXXDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-fluorophenyl)ethyl]carbamoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[2-(2-fluorophenyl)ethyl]carbamoyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-({[2-(2-fluorophenyl)ethyl]amino}carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1696157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.101332
• LogD (pH = 7.4): -2.8077466
• Log P: 0.24615471
• 摩尔折射率: 96.0098 cm^3
• 极化性: 36.66166 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4