2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methoxyphenol

• ChemBase编号: 824504
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(c1c(c(OC)ccc1)O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-9-4-7-18(21(20)27)22(28)26-13-11-23(16-26)10-5-12-25(15-23)14-17-6-2-3-8-19(17)24/h2-4,6-9,27H,5,10-16H2,1H3
• InChIKey: ROMJPACZPBSQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methoxyphenol
• IUPAC传统名: 2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-6-methoxyphenol
• 别名: 2-{[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.802193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.407707
• LogD (pH = 7.4): 3.1509655
• Log P: 3.492989
• 摩尔折射率: 110.9845 cm^3
• 极化性: 42.183434 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: 3.37
• LOG S: -3.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3