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

• ChemBase编号: 844794
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C18H28N4O4S/c1-20-12-16(19-14-20)27(24,25)22-8-6-18(7-9-22)5-4-17(23)21(13-18)11-15-3-2-10-26-15/h12,14-15H,2-11,13H2,1H3
• InChIKey: PEROSSKNPSXDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(1-methylimidazol-4-ylsulfonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(tetrahydrofuran-2-ylmethyl)-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): 0.028684862
• LogD (pH = 7.4): 0.029415337
• Log P: 0.02942466
• 摩尔折射率: 101.5911 cm^3
• 极化性: 39.782932 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.73
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3