7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 665155
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CSCc1cc(cc(c1)C)C)CC2)C
• Canonical SMILES: Cc1cc(CSCC(=O)N2CCC3(C2)OC(=O)N(C3)C)cc(c1)C
• InChI: InChI=1S/C18H24N2O3S/c1-13-6-14(2)8-15(7-13)9-24-10-16(21)20-5-4-18(12-20)11-19(3)17(22)23-18/h6-8H,4-5,9-12H2,1-3H3
• InChIKey: PFOVAVWABDCNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[(3,5-dimethylbenzyl)thio]acetyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.243452
• LogD (pH = 7.4): 2.243452
• Log P: 2.243452
• 摩尔折射率: 95.8848 cm^3
• 极化性: 37.00035 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4