(2S,4S)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropanesulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 685258
• 分子式: C12H22F3N3O3S
• 平均质量: 345.3815896
• 单一同位素质量: 345.13339724
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)S(=O)(=O)CCC(F)(F)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)CCC(F)(F)F)N)CC
• InChI: InChI=1S/C12H22F3N3O3S/c1-3-17(4-2)11(19)10-7-9(16)8-18(10)22(20,21)6-5-12(13,14)15/h9-10H,3-8,16H2,1-2H3/t9-,10-/m0/s1
• InChIKey: POBFEOZRVFZADD-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropanesulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(3,3,3-trifluoropropanesulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(3,3,3-trifluoropropyl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 17.9802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5888553
• LogD (pH = 7.4): -2.2365963
• Log P: -0.51834345
• 摩尔折射率: 75.3451 cm^3
• 极化性: 29.673143 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.2
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5