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

• ChemBase编号: 775600
• 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)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C18H28N2O2S/c1-15-4-5-16(23-15)12-19-9-3-7-18(13-19)8-6-17(21)20(14-18)10-11-22-2/h4-5H,3,6-14H2,1-2H3
• InChIKey: FDIXTFNGEMWYOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7900042
• LogD (pH = 7.4): 0.7432598
• Log P: 2.46686
• 摩尔折射率: 94.5985 cm^3
• 极化性: 36.65287 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.23
• LOG S: -3.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5