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

• ChemBase编号: 550881
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C16H23FN2O3S/c1-10(2)13-8-19(9-15(13)18-23(4,21)22)16(20)12-6-5-11(3)14(17)7-12/h5-7,10,13,15,18H,8-9H2,1-4H3/t13-,15+/m1/s1
• InChIKey: LJHZDIKTIRBIBL-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.399726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6033714
• LogD (pH = 7.4): 1.6029916
• Log P: 1.6033764
• 摩尔折射率: 87.3146 cm^3
• 极化性: 33.978306 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3