9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825953
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CCSC)O)CC2)CC=C
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC=C)O
• InChI: InChI=1S/C17H28N2O3S/c1-3-9-19-13-17(6-4-15(19)21)7-10-18(11-8-17)16(22)14(20)5-12-23-2/h3,14,20H,1,4-13H2,2H3
• InChIKey: RLXSONGCZMDBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-hydroxy-4-(methylsulfanyl)butanoyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-[2-hydroxy-4-(methylthio)butanoyl]-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): 0.43580127
• LogD (pH = 7.4): 0.43580076
• Log P: 0.43580154
• 摩尔折射率: 93.8689 cm^3
• 极化性: 36.45356 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6