3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 497952
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: C1(=O)N(Cc2c(cc(c(c2)OC)OC)F)CC2(O1)CCNCC2
• Canonical SMILES: COc1cc(CN2CC3(OC2=O)CCNCC3)c(cc1OC)F
• InChI: InChI=1S/C16H21FN2O4/c1-21-13-7-11(12(17)8-14(13)22-2)9-19-10-16(23-15(19)20)3-5-18-6-4-16/h7-8,18H,3-6,9-10H2,1-2H3
• InChIKey: GKVOWLCKXRSHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-fluoro-4,5-dimethoxybenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2129593
• LogD (pH = 7.4): -1.2753731
• Log P: 0.98418945
• 摩尔折射率: 81.7153 cm^3
• 极化性: 31.81451 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.19
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4