methyl 8-[(4-fluoro-3-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 526427
• 分子式: C21H27FN2O5
• 平均质量: 406.4478832
• 单一同位素质量: 406.19040019
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(c(c1)OC)F)C(=O)OC
• InChI: InChI=1S/C21H27FN2O5/c1-4-11-29-24-19(25)13-16(20(26)28-3)21(24)7-9-23(10-8-21)14-15-5-6-17(22)18(12-15)27-2/h4-6,12,16H,1,7-11,13-14H2,2-3H3
• InChIKey: GCDUWARLVSWDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(4-fluoro-3-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(4-fluoro-3-methoxyphenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(4-fluoro-3-methoxybenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4047372
• LogD (pH = 7.4): 1.2797601
• Log P: 1.7110442
• 摩尔折射率: 105.1554 cm^3
• 极化性: 40.850697 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.8
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8