3-(2-ethylbutyl)-8-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 832418
• 分子式: C18H32N2O4S
• 平均质量: 372.52268
• 单一同位素质量: 372.20827851
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(CCSC)O)CC2)CC(CC)CC
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CC(CC)CC)O
• InChI: InChI=1S/C18H32N2O4S/c1-4-14(5-2)12-20-13-18(24-17(20)23)7-9-19(10-8-18)16(22)15(21)6-11-25-3/h14-15,21H,4-13H2,1-3H3
• InChIKey: IUTPASWUGSXDPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[2-hydroxy-4-(methylsulfanyl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[2-hydroxy-4-(methylthio)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.144728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5786842
• LogD (pH = 7.4): 1.5786835
• Log P: 1.5786842
• 摩尔折射率: 99.7568 cm^3
• 极化性: 39.25082 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8