(2S,4S)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 453253
• 分子式: C11H17F4N3O3
• 平均质量: 315.2645928
• 单一同位素质量: 315.1206043
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)COCC(C(F)F)(F)F)N
• InChI: InChI=1S/C11H17F4N3O3/c1-17-9(20)7-2-6(16)3-18(7)8(19)4-21-5-11(14,15)10(12)13/h6-7,10H,2-5,16H2,1H3,(H,17,20)/t6-,7-/m0/s1
• InChIKey: HQMMPFZUTJKHQT-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.46732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.271891
• LogD (pH = 7.4): -3.0700655
• Log P: -1.3321881
• 摩尔折射率: 63.0063 cm^3
• 极化性: 24.40495 Å^3
• 极化表面积: 84.66 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: 2
• Log P: -0.61
• LOG S: -2.29
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5