N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyethane-1-sulfonamide

• ChemBase编号: 554236
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1)CCOc1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)CCOc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c1-13(20)19-11-16(14-7-8-14)17(12-19)18-24(21,22)10-9-23-15-5-3-2-4-6-15/h2-6,14,16-18H,7-12H2,1H3/t16-,17+/m1/s1
• InChIKey: XCFYEYKAZYQYMU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyethanesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2-phenoxyethanesulfonamide

理论计算性质

JChem

• 摩尔折射率: 90.2603 cm^3
• 极化性: 36.36249 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
• Acid pKa: 9.74614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42556962
• LogD (pH = 7.4): 0.42386183
• Log P: 0.42559153

Provided by Chembridge

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.0