N-[(3S,4R)-1-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 713734
• 分子式: C18H28N2O3S2
• 平均质量: 384.55652
• 单一同位素质量: 384.15413477
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CSCc2c(C)cccc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C18H28N2O3S2/c1-4-7-15-10-20(11-17(15)19-25(3,22)23)18(21)13-24-12-16-9-6-5-8-14(16)2/h5-6,8-9,15,17,19H,4,7,10-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: IXZFESJURNNLFZ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[(2-methylbenzyl)thio]acetyl}-4-propylpyrrolidin-3-yl)methanesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.7

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.535562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9983158
• LogD (pH = 7.4): 1.9980378
• Log P: 1.9983194
• 摩尔折射率: 103.6221 cm^3
• 极化性: 41.212128 Å^3
• 极化表面积: 66.48 Å^2