2-(3-methoxypropyl)-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 659087
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)S(=O)(=O)c2ncn(c2)C)CCC1=O
• InChI: InChI=1S/C17H28N4O4S/c1-19-12-15(18-14-19)26(23,24)21-9-6-17(7-10-21)5-4-16(22)20(13-17)8-3-11-25-2/h12,14H,3-11,13H2,1-2H3
• InChIKey: IFTIXWYGVDEIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-(1-methylimidazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37691996
• LogD (pH = 7.4): -0.37618947
• Log P: -0.37618014
• 摩尔折射率: 99.2453 cm^3
• 极化性: 38.66666 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.83
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5