6-[(4-methoxy-3-methylphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 335828
• 分子式: C24H30N2O2S
• 平均质量: 410.5722
• 单一同位素质量: 410.20279921
• SMILES: C12(C(C1)C(=O)Nc1ccc(SC)cc1)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: CSc1ccc(cc1)NC(=O)C1CC21CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C24H30N2O2S/c1-17-14-18(4-9-22(17)28-2)16-26-12-10-24(11-13-26)15-21(24)23(27)25-19-5-7-20(29-3)8-6-19/h4-9,14,21H,10-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: ZNAGPSMADHFZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxy-3-methylphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-methoxy-3-methylphenyl)methyl]-N-[4-(methylsulfanyl)phenyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-methoxy-3-methylbenzyl)-N-[4-(methylthio)phenyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.039378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5482506
• LogD (pH = 7.4): 3.270559
• Log P: 4.5293627
• 摩尔折射率: 122.7447 cm^3
• 极化性: 46.936043 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4