2-ethyl-9-[(5-ethylthiophen-2-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 438846
• 分子式: C17H26N2O3S2
• 平均质量: 370.52994
• 单一同位素质量: 370.1384847
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCc1ccc(s1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C17H26N2O3S2/c1-3-14-5-6-16(23-14)24(21,22)19-11-9-17(10-12-19)8-7-15(20)18(4-2)13-17/h5-6H,3-4,7-13H2,1-2H3
• InChIKey: PMTAXQIZXUMQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(5-ethylthiophen-2-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(5-ethylthiophen-2-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(5-ethyl-2-thienyl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3048472
• LogD (pH = 7.4): 2.3048475
• Log P: 2.3048475
• 摩尔折射率: 95.766 cm^3
• 极化性: 37.94551 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.26
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3