3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 604793
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)COC)ccc1)NCC1(COC1)C
• Canonical SMILES: COCC1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCC1(C)COC1
• InChI: InChI=1S/C18H26N2O5S/c1-18(12-25-13-18)11-19-26(22,23)16-5-3-4-15(8-16)17(21)20-7-6-14(9-20)10-24-2/h3-5,8,14,19H,6-7,9-13H2,1-2H3
• InChIKey: RAHRXCZGGVPUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide
• 别名: 3-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-N-[(3-methyloxetan-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.879395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3421691
• LogD (pH = 7.4): 0.34091175
• Log P: 0.34218526
• 摩尔折射率: 98.7597 cm^3
• 极化性: 38.686703 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.92
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6