8-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 681384
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(S(=O)(=O)C)cc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-18-13-17(23-16(18)20)8-3-10-19(11-9-17)12-14-4-6-15(7-5-14)24(2,21)22/h4-7H,3,8-13H2,1-2H3
• InChIKey: LLBKRDZPUMTEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(4-methanesulfonylphenyl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[4-(methylsulfonyl)benzyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3657893
• LogD (pH = 7.4): 0.8113852
• Log P: 0.89754915
• 摩尔折射率: 92.5154 cm^3
• 极化性: 36.715153 Å^3
• 极化表面积: 66.92 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: 0.37
• LOG S: -1.08
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3