N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 477511
• 分子式: C25H32N2O3S
• 平均质量: 440.59818
• 单一同位素质量: 440.21336389
• SMILES: c1(C(=O)NCC2OC3(CCN(Cc4c(OC)cccc4)CC3)CC2)c(SC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1SC
• InChI: InChI=1S/C25H32N2O3S/c1-29-22-9-5-3-7-19(22)18-27-15-13-25(14-16-27)12-11-20(30-25)17-26-24(28)21-8-4-6-10-23(21)31-2/h3-10,20H,11-18H2,1-2H3,(H,26,28)
• InChIKey: JPOGQAHAXWRWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.415712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6646078
• LogD (pH = 7.4): 2.3978417
• Log P: 3.611745
• 摩尔折射率: 127.4632 cm^3
• 极化性: 49.336132 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.9
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5