7-(2-hydroxyethyl)-2-[(5-phenylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 550589
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2sc(cc2)c2ccccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c24-14-13-23-11-4-9-21(20(23)25)10-12-22(16-21)15-18-7-8-19(26-18)17-5-2-1-3-6-17/h1-3,5-8,24H,4,9-16H2
• InChIKey: SWTYGDKVOOKCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[(5-phenylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(5-phenylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(5-phenyl-2-thienyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72178864
• LogD (pH = 7.4): 0.2283806
• Log P: 2.7332625
• 摩尔折射率: 105.3161 cm^3
• 极化性: 42.08889 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: 2.83
• LOG S: -4.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5