N-[(3S,4R)-1-[2-(3,4-dimethylphenoxy)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 406037
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)COc2cc(c(cc2)C)C)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O4S/c1-5-6-15-10-20(11-17(15)19-25(4,22)23)18(21)12-24-16-8-7-13(2)14(3)9-16/h7-9,15,17,19H,5-6,10-12H2,1-4H3/t15-,17-/m1/s1
• InChIKey: UCTTZDSHRRWLSR-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3,4-dimethylphenoxy)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3,4-dimethylphenoxy)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3,4-dimethylphenoxy)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.794371
• LogD (pH = 7.4): 1.7940928
• Log P: 1.7943745
• 摩尔折射率: 97.4834 cm^3
• 极化性: 38.765182 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6