7-methyl-2-[(3-methylthiophen-2-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 447947
• 分子式: C14H20N2O3S2
• 平均质量: 328.4502
• 单一同位素质量: 328.09153451
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C14H20N2O3S2/c1-11-4-9-20-12(11)21(18,19)16-8-6-14(10-16)5-3-7-15(2)13(14)17/h4,9H,3,5-8,10H2,1-2H3
• InChIKey: RLKPGOKAKYLPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(3-methylthiophen-2-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-(3-methylthiophen-2-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(3-methyl-2-thienyl)sulfonyl]-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): 1.4383968
• LogD (pH = 7.4): 1.438397
• Log P: 1.438397
• 摩尔折射率: 81.9291 cm^3
• 极化性: 32.45057 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1