N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 542152
• 分子式: C12H19F3N2O3S
• 平均质量: 328.3510696
• 单一同位素质量: 328.10684814
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCC(F)(F)F)C1)C1CC1)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)CCC(F)(F)F
• InChI: InChI=1S/C12H19F3N2O3S/c1-21(19,20)16-10-7-17(6-9(10)8-2-3-8)11(18)4-5-12(13,14)15/h8-10,16H,2-7H2,1H3/t9-,10+/m1/s1
• InChIKey: KBTJKMXGJSIRDL-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.035386235
• LogD (pH = 7.4): -0.035767272
• Log P: -0.035381246
• 摩尔折射率: 69.5955 cm^3
• 极化性: 27.467358 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5