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

• ChemBase编号: 772854
• 分子式: C14H18F2N2O4S
• 平均质量: 348.3655264
• 单一同位素质量: 348.09553451
• SMILES: S(=O)(=O)(NCC1CN(Cc2c3OC(Oc3ccc2)(F)F)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C14H18F2N2O4S/c1-23(19,20)17-7-10-5-6-18(8-10)9-11-3-2-4-12-13(11)22-14(15,16)21-12/h2-4,10,17H,5-9H2,1H3
• InChIKey: VKXAPLCQPKQBHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.295137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.053517338
• LogD (pH = 7.4): 1.3497865
• Log P: 1.5132725
• 摩尔折射率: 76.9823 cm^3
• 极化性: 31.430851 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4