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

• ChemBase编号: 757869
• 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(Cc1ccc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C24H30N2O2S/c1-3-28-20-8-4-18(5-9-20)17-26-14-12-24(13-15-26)16-22(24)23(27)25-19-6-10-21(29-2)11-7-19/h4-11,22H,3,12-17H2,1-2H3,(H,25,27)
• InChIKey: YGSKSPGDOIAIDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.466794
• LogD (pH = 7.4): 3.2111392
• Log P: 4.3727493
• 摩尔折射率: 122.4521 cm^3
• 极化性: 47.013454 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4