7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 463855
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: C(=O)(N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1)c1c(cco1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1occc1C)F
• InChI: InChI=1S/C22H27FN2O3/c1-16-6-11-28-20(16)21(26)25-10-8-22(15-25)7-3-9-24(14-22)13-17-12-18(27-2)4-5-19(17)23/h4-6,11-12H,3,7-10,13-15H2,1-2H3
• InChIKey: FHXHKGHBXWXPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-methylfuran-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(3-methyl-2-furoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9831224
• LogD (pH = 7.4): 2.6687307
• Log P: 3.1021924
• 摩尔折射率: 106.4357 cm^3
• 极化性: 40.22823 Å^3
• 极化表面积: 45.92 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: 3.4
• LOG S: -3.67
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3