2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4-methylphenol

• ChemBase编号: 734723
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cc(C)ccc1O)F
• InChI: InChI=1S/C24H29FN2O3/c1-17-4-7-22(28)20(12-17)23(29)27-11-9-24(16-27)8-3-10-26(15-24)14-18-13-19(30-2)5-6-21(18)25/h4-7,12-13,28H,3,8-11,14-16H2,1-2H3
• InChIKey: MLRWHIWOXVKHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4-methylphenol
• IUPAC传统名: 2-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4-methylphenol
• 别名: 2-{[7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.587751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2294743
• LogD (pH = 7.4): 3.8983474
• Log P: 4.110426
• 摩尔折射率: 116.0257 cm^3
• 极化性: 43.942596 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 4.1
• LOG S: -4.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3