2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methanesulfonylpyrrolidine

• ChemBase编号: 376580
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1C(C(=O)N2CC(C2)Oc2c(cccc2C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H24N2O4S/c1-12-6-4-7-13(2)16(12)23-14-10-18(11-14)17(20)15-8-5-9-19(15)24(3,21)22/h4,6-7,14-15H,5,8-11H2,1-3H3
• InChIKey: XFUFYGASHVQGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methanesulfonylpyrrolidine
• IUPAC传统名: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-methanesulfonylpyrrolidine
• 别名: 2-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-(methylsulfonyl)pyrrolidine (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.542767
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2073838
• LogD (pH = 7.4): 1.2073838
• Log P: 1.2073838
• 摩尔折射率: 91.1826 cm^3
• 极化性: 36.214676 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.09
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3