5-methyl-2-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenol

• ChemBase编号: 747024
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-19-8-9-21(22(27)16-19)23(28)26-15-12-24(18-26)11-5-13-25(17-24)14-10-20-6-3-2-4-7-20/h2-4,6-9,16,27H,5,10-15,17-18H2,1H3
• InChIKey: CLMZWRVDTAPOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenol
• IUPAC传统名: 5-methyl-2-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenol
• 别名: 5-methyl-2-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.186627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4659202
• LogD (pH = 7.4): 2.9793077
• Log P: 3.617381
• 摩尔折射率: 114.1011 cm^3
• 极化性: 43.542717 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4