2-methyl-9-[(4-methylthiophen-2-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701843
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C15H22N2O3S2/c1-12-9-14(21-10-12)22(19,20)17-7-5-15(6-8-17)4-3-13(18)16(2)11-15/h9-10H,3-8,11H2,1-2H3
• InChIKey: BRZUEVGZCLUKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(4-methylthiophen-2-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(4-methylthiophen-2-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(4-methyl-2-thienyl)sulfonyl]-2,9-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): 1.3710313
• LogD (pH = 7.4): 1.3710314
• Log P: 1.3710314
• 摩尔折射率: 86.4783 cm^3
• 极化性: 34.279797 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: 1.7
• LOG S: -3.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1