7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 430302
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)C1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)C1CCOCC1)F
• InChI: InChI=1S/C21H29FN2O3/c1-26-18-3-4-19(22)16(13-18)14-23-9-2-7-21(20(23)25)8-10-24(15-21)17-5-11-27-12-6-17/h3-4,13,17H,2,5-12,14-15H2,1H3
• InChIKey: BORWMLURWLKAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6738948
• LogD (pH = 7.4): -1.1159788
• Log P: 1.8127683
• 摩尔折射率: 102.3687 cm^3
• 极化性: 39.543125 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 1.44
• LOG S: -1.61
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3