N-[(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 607491
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c(cc1)OCC)OC)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc(c(c1)OC)OCC
• InChI: InChI=1S/C18H30N2O4S/c1-5-7-15-12-20(13-16(15)19-25(4,21)22)11-14-8-9-17(24-6-2)18(10-14)23-3/h8-10,15-16,19H,5-7,11-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: BVRQYCUBJOBCOE-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-1-(4-ethoxy-3-methoxybenzyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.587868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31853378
• LogD (pH = 7.4): 1.3618414
• Log P: 1.7896724
• 摩尔折射率: 99.4553 cm^3
• 极化性: 39.894867 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.08
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8