7-(2-methoxyethyl)-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 675445
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2sc(cc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H24N2O3S/c1-13-4-5-14(23-13)15(20)19-9-7-17(12-19)6-3-8-18(16(17)21)10-11-22-2/h4-5H,3,6-12H2,1-2H3
• InChIKey: HRYOWGWZQVYOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(5-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7349137
• LogD (pH = 7.4): 1.734914
• Log P: 1.734914
• 摩尔折射率: 90.5324 cm^3
• 极化性: 34.34449 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3