1-methyl-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 549789
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H24N2O4S/c1-20-16(22)12-15(18(24)25)19(20)7-9-21(10-8-19)17(23)11-13-3-5-14(26-2)6-4-13/h3-6,15H,7-12H2,1-2H3,(H,24,25)
• InChIKey: MRASVWONFJSLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-{[4-(methylthio)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.121883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7301337
• LogD (pH = 7.4): -2.4223127
• Log P: 0.6627449
• 摩尔折射率: 100.3332 cm^3
• 极化性: 38.81671 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4