N-[(3S,4R)-1-(3-phenylpropyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 494647
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CCCc1ccccc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)CCCc1ccccc1)C
• InChI: InChI=1S/C17H28N2O2S/c1-14(2)16-12-19(13-17(16)18-22(3,20)21)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,14,16-18H,7,10-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: HJGJVSICUJKHEK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-phenylpropyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.54853
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8258761
• LogD (pH = 7.4): 0.806825
• Log P: 2.1219306
• 摩尔折射率: 91.0839 cm^3
• 极化性: 36.614647 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6