7-(2-{[(3,5-dimethylphenyl)methyl]sulfanyl}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 652755
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CSCc1cc(cc(c1)C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-5-13(2)7-14(6-12)9-24-10-16(22)20-4-3-18(11-20)8-15(21)19-17(18)23/h5-7H,3-4,8-11H2,1-2H3,(H,19,21,23)
• InChIKey: UCXMPNPZFXGECL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5479679
• LogD (pH = 7.4): 1.5471426
• Log P: 1.5479784
• 摩尔折射率: 94.6224 cm^3
• 极化性: 36.38519 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.32
• LOG S: -3.54
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4