9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 671840
• 分子式: C22H32N2O3S
• 平均质量: 404.56608
• 单一同位素质量: 404.21336389
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CCSC)O)CC2)CCc1ccccc1
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)O
• InChI: InChI=1S/C22H32N2O3S/c1-28-16-9-19(25)21(27)23-14-11-22(12-15-23)10-7-20(26)24(17-22)13-8-18-5-3-2-4-6-18/h2-6,19,25H,7-17H2,1H3
• InChIKey: QMUSEELXVODKPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-hydroxy-4-(methylthio)butanoyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.144774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7176858
• LogD (pH = 7.4): 1.7176852
• Log P: 1.717686
• 摩尔折射率: 114.0738 cm^3
• 极化性: 44.43332 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.47
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7