1,9-dimethyl-4-[(4-methylthiophen-2-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 682841
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-13-10-15(23-11-13)24(21,22)19-9-8-18(3)16(12-19)5-4-14(20)17(2)7-6-16/h10-11H,4-9,12H2,1-3H3
• InChIKey: GPJLEFLNGDOLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(4-methylthiophen-2-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(4-methylthiophen-2-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(4-methyl-2-thienyl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2889904
• LogD (pH = 7.4): 0.78470564
• Log P: 0.84964496
• 摩尔折射率: 94.9771 cm^3
• 极化性: 37.63975 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.62
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1