2-(3-hydroxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 548921
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1sc(cc1)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C18H28N2O2S/c1-15-4-5-16(23-15)12-19-9-2-7-18(13-19)8-6-17(22)20(14-18)10-3-11-21/h4-5,21H,2-3,6-14H2,1H3
• InChIKey: SQBJEEDNRLQFKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-[(5-methyl-2-thienyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3731713
• LogD (pH = 7.4): 0.1600925
• Log P: 1.8836933
• 摩尔折射率: 94.7127 cm^3
• 极化性: 36.581104 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5