2-methanesulfonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 568991
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(Cc3cc(ccc3)C)CCC2)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-14-5-3-6-15(11-14)12-18-9-4-7-17(16(18)20)8-10-19(13-17)23(2,21)22/h3,5-6,11H,4,7-10,12-13H2,1-2H3
• InChIKey: DNZJZRQXXHRWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-methanesulfonyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-(methylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1019061
• LogD (pH = 7.4): 1.1019062
• Log P: 1.1019062
• 摩尔折射率: 90.127 cm^3
• 极化性: 35.581676 Å^3
• 极化表面积: 57.69 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: 1.66
• LOG S: -2.61
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2