2-methyl-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 742993
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)S(=O)(=O)c1ncn(c1)C)c1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-22-13-18(17-6-4-3-5-7-17)12-20(15-22)8-10-24(11-9-20)27(25,26)19-14-23(2)16-21-19/h3-7,14,16,18H,8-13,15H2,1-2H3
• InChIKey: TYCDWYAQNGSMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.048985
• LogD (pH = 7.4): 0.6140488
• Log P: 2.0615127
• 摩尔折射率: 108.2775 cm^3
• 极化性: 42.19414 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.85
• LOG S: -2.6
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2