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

• ChemBase编号: 700005
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C16H25N3O3S2/c1-3-13-4-5-15(23-13)24(21,22)19-11-10-18(2)16(12-19)7-6-14(20)17-9-8-16/h4-5H,3,6-12H2,1-2H3,(H,17,20)
• InChIKey: SUDBYHGRZPCDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6940975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038256984
• LogD (pH = 7.4): 1.1209556
• Log P: 1.202977
• 摩尔折射率: 94.6195 cm^3
• 极化性: 37.643177 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2