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

• ChemBase编号: 680607
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(c(cc1)F)OC)CC2)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H21FN2O3/c1-18-11-16(22-15(18)20)5-7-19(8-6-16)10-12-3-4-13(17)14(9-12)21-2/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: JHSLYLGFKHNOQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5979717
• LogD (pH = 7.4): 1.0889153
• Log P: 1.5249087
• 摩尔折射率: 80.5468 cm^3
• 极化性: 31.094543 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.91
• LOG S: -2.07
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3