2-(3-methoxypropyl)-9-[(3-methylthiophen-2-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 537144
• 分子式: C18H28N2O4S2
• 平均质量: 400.55592
• 单一同位素质量: 400.14904939
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C18H28N2O4S2/c1-15-5-13-25-17(15)26(22,23)20-10-7-18(8-11-20)6-4-16(21)19(14-18)9-3-12-24-2/h5,13H,3-4,6-12,14H2,1-2H3
• InChIKey: JCOSTXKLZASMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(3-methylthiophen-2-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(3-methylthiophen-2-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(3-methyl-2-thienyl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3840153
• LogD (pH = 7.4): 1.3840156
• Log P: 1.3840156
• 摩尔折射率: 102.3872 cm^3
• 极化性: 40.501568 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.77
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5