7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 705690
• 分子式: C26H35FN2O3
• 平均质量: 442.5661032
• 单一同位素质量: 442.26317121
• SMILES: c1(CN2CC3(CN(Cc4cc(c(cc4)OC)COC)CC3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC2(C1)CCCN(C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C26H35FN2O3/c1-30-17-22-13-20(5-8-25(22)32-3)15-29-12-10-26(19-29)9-4-11-28(18-26)16-21-14-23(31-2)6-7-24(21)27/h5-8,13-14H,4,9-12,15-19H2,1-3H3
• InChIKey: ZHVHOCHPBYTTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[4-methoxy-3-(methoxymethyl)benzyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4667153
• LogD (pH = 7.4): 2.1002233
• Log P: 3.8900342
• 摩尔折射率: 126.7048 cm^3
• 极化性: 48.980175 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -2.75
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5