methyl 8-[(2,6-difluorophenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 388630
• 分子式: C19H24F2N2O4
• 平均质量: 382.4016664
• 单一同位素质量: 382.1704137
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(F)cccc1F)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1c(F)cccc1F)C(=O)OC
• InChI: InChI=1S/C19H24F2N2O4/c1-3-27-23-17(24)11-14(18(25)26-2)19(23)7-9-22(10-8-19)12-13-15(20)5-4-6-16(13)21/h4-6,14H,3,7-12H2,1-2H3
• InChIKey: RXWQKPLHMHMTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2,6-difluorophenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2,6-difluorophenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,6-difluorobenzyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14605068
• LogD (pH = 7.4): 1.4968326
• Log P: 1.6369755
• 摩尔折射率: 94.4945 cm^3
• 极化性: 36.474915 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.56
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6