4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 583558
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-12-10-14(13(2)23-12)24(21,22)19-9-8-18(3)16(11-19)5-4-15(20)17-7-6-16/h10H,4-9,11H2,1-3H3,(H,17,20)
• InChIKey: AEVLZWAZIRZDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-ylsulfonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2,5-dimethyl-3-thienyl)sulfonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.872834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2827967
• LogD (pH = 7.4): 1.089235
• Log P: 1.2382731
• 摩尔折射率: 95.9919 cm^3
• 极化性: 37.559082 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1