N-({1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 313691
• 分子式: C14H21FN2O3S
• 平均质量: 316.3915432
• 单一同位素质量: 316.12569176
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(ccc(c2)F)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1CN1CCC(C1)CNS(=O)(=O)C)F
• InChI: InChI=1S/C14H21FN2O3S/c1-20-14-4-3-13(15)7-12(14)10-17-6-5-11(9-17)8-16-21(2,18)19/h3-4,7,11,16H,5-6,8-10H2,1-2H3
• InChIKey: ZTLXBUNJXJTFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide
• 别名: N-{[1-(5-fluoro-2-methoxybenzyl)pyrrolidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.295206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3410231
• LogD (pH = 7.4): 0.21674092
• Log P: 0.4823253
• 摩尔折射率: 79.8251 cm^3
• 极化性: 31.562662 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: 0.95
• LOG S: -1.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5