N-[(3R,4S)-1-(3-phenoxypropanoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 726287
• 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)CCOc2ccccc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-3-7-14-12-19(13-16(14)18-24(2,21)22)17(20)10-11-23-15-8-5-4-6-9-15/h4-6,8-9,14,16,18H,3,7,10-13H2,1-2H3/t14-,16-/m0/s1
• InChIKey: SMIHDRSGEUQKAN-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5357895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0045409
• LogD (pH = 7.4): 1.0042632
• Log P: 1.0045445
• 摩尔折射率: 92.1004 cm^3
• 极化性: 37.081196 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: 2.13
• LOG S: -3.6
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7