N-({1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 407776
• 分子式: C14H20F2N2O3S
• 平均质量: 334.3820064
• 单一同位素质量: 334.11626995
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(c(c(cc2)OC)F)F)CC1)C
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C14H20F2N2O3S/c1-21-12-4-3-11(13(15)14(12)16)9-18-6-5-10(8-18)7-17-22(2,19)20/h3-4,10,17H,5-9H2,1-2H3
• InChIKey: MXESXJOXBCBLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(2,3-difluoro-4-methoxybenzyl)pyrrolidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.2951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69374263
• LogD (pH = 7.4): 0.5276129
• Log P: 0.62502724
• 摩尔折射率: 80.0415 cm^3
• 极化性: 31.322882 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5