8-[(2,5-dimethylthiophen-3-yl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 555173
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C15H22N2O3S2/c1-11-8-13(12(2)21-11)22(19,20)17-6-4-15(5-7-17)9-14(18)16(3)10-15/h8H,4-7,9-10H2,1-3H3
• InChIKey: KWCUVHJFGPUERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-dimethylthiophen-3-yl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,5-dimethylthiophen-3-ylsulfonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,5-dimethyl-3-thienyl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5387669
• LogD (pH = 7.4): 1.538767
• Log P: 1.538767
• 摩尔折射率: 87.7888 cm^3
• 极化性: 34.199493 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: 2.11
• LOG S: -3.5
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1