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

• ChemBase编号: 776159
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)COCc2ccccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)COCc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-3-7-15-10-19(11-16(15)18-24(2,21)22)17(20)13-23-12-14-8-5-4-6-9-14/h4-6,8-9,15-16,18H,3,7,10-13H2,1-2H3/t15-,16-/m0/s1
• InChIKey: YDCHNKDRYKCPDI-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8009762
• LogD (pH = 7.4): 0.800698
• Log P: 0.80097973
• 摩尔折射率: 92.5049 cm^3
• 极化性: 37.09143 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7