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

• ChemBase编号: 484399
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)CSCc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)CSCc1ccccc1C
• InChI: InChI=1S/C21H30N2O2S/c1-16(2)23-11-6-9-21(20(23)25)10-12-22(15-21)19(24)14-26-13-18-8-5-4-7-17(18)3/h4-5,7-8,16H,6,9-15H2,1-3H3
• InChIKey: WJFPEDOTBGCIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-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): 2.8900464
• LogD (pH = 7.4): 2.890047
• Log P: 2.890047
• 摩尔折射率: 108.2228 cm^3
• 极化性: 41.896946 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5