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

• ChemBase编号: 652928
• 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)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-13-4-5-15(23-13)24(21,22)19-11-10-18(3)16(12-19)7-6-14(20)17(2)9-8-16/h4-5H,6-12H2,1-3H3
• InChIKey: HEYCVUGRWTVXBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(5-methylthiophen-2-yl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-(5-methylthiophen-2-ylsulfonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(5-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): -0.16029727
• LogD (pH = 7.4): 0.91657966
• Log P: 0.9820844
• 摩尔折射率: 94.9922 cm^3
• 极化性: 37.643253 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