N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide

• ChemBase编号: 5149
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: C1[C@@H]([C@H](CN1)COCc1ccccc1)CN(CC(C)C)S(=O)(=O)c1ccccc1
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccccc1)C[C@H]1CNC[C@@H]1COCc1ccccc1)C
• InChI: InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
• InChIKey: DGURGFSAQIBQCO-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
• IUPAC传统名: N-{[(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl]methyl}-N-(2-methylpropyl)benzenesulfonamide
• 别名: N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide

登记号

• PubChem SID: 160968579; 99443976
• PubChem CID: 25113136

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06977873
• LogD (pH = 7.4): 0.20745228
• Log P: 3.3097293
• 摩尔折射率: 117.6934 cm^3
• 极化性: 46.93756 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -5.41
• 溶解度: 1.61e-03 g/l

详细说明

DrugBank - DB07505

Drug information: experimental