5-chloro-4-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-2-methoxyphenol

• ChemBase编号: 398931
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC2(CN(CC3CCC3)CCC2)CC1
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCCN(C3)CC2CCC2)c(cc1O)Cl
• InChI: InChI=1S/C21H31ClN2O2/c1-26-20-10-17(18(22)11-19(20)25)13-24-9-7-21(15-24)6-3-8-23(14-21)12-16-4-2-5-16/h10-11,16,25H,2-9,12-15H2,1H3
• InChIKey: ZTBZMJCFDUAIRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.117954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65437526
• LogD (pH = 7.4): 1.0838764
• Log P: 2.6326075
• 摩尔折射率: 107.1742 cm^3
• 极化性: 41.959778 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -2.72
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4