2-{2-[(2-methylphenyl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 427853
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)C(=O)CSc1c(C)cccc1
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)CSc1ccccc1C)CCNCC2
• InChI: InChI=1S/C18H24N2O3S/c1-13-4-2-3-5-15(13)24-11-16(21)20-12-18(6-8-19-9-7-18)10-14(20)17(22)23/h2-5,14,19H,6-12H2,1H3,(H,22,23)
• InChIKey: UCLUGZBWQLHQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methylphenyl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-{2-[(2-methylphenyl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-{[(2-methylphenyl)thio]acetyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6721838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8560492
• LogD (pH = 7.4): -0.85172695
• Log P: -0.8512652
• 摩尔折射率: 95.1767 cm^3
• 极化性: 37.19249 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4