2-ethyl-8-(3-methanesulfonylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 331799
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)ccc1)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-3-19-13-18(12-16(19)21)7-9-20(10-8-18)17(22)14-5-4-6-15(11-14)25(2,23)24/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: OIDOVLJEQNMRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(3-methanesulfonylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(3-methanesulfonylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[3-(methylsulfonyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.681402
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09167094
• LogD (pH = 7.4): -0.09167059
• Log P: -0.09167058
• 摩尔折射率: 96.2431 cm^3
• 极化性: 37.349537 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.84
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3