7-methyl-2-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 619292
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CSCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CSCc1ccccc1C
• InChI: InChI=1S/C19H26N2O2S/c1-15-6-3-4-7-16(15)12-24-13-17(22)21-11-9-19(14-21)8-5-10-20(2)18(19)23/h3-4,6-7H,5,8-14H2,1-2H3
• InChIKey: ZRERPVZATXPOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[(2-methylbenzyl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1166637
• LogD (pH = 7.4): 2.116664
• Log P: 2.116664
• 摩尔折射率: 99.0554 cm^3
• 极化性: 38.213787 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.07
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4