1-[(3S,4R)-3-cyclopropyl-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 648334
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C[C@@H]([C@H](C1)Nc1ncc(C(F)(F)F)cc1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-24-9-15(23)22-7-12(10-2-3-10)13(8-22)21-14-5-4-11(6-20-14)16(17,18)19/h4-6,10,12-13H,2-3,7-9H2,1H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: VHTQMPWNFMAGTB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-1-yl]-2-methoxyethanone
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)-3-pyrrolidinyl]-5-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.819237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2193228
• LogD (pH = 7.4): 1.4631599
• Log P: 1.4674622
• 摩尔折射率: 83.4562 cm^3
• 极化性: 30.629063 Å^3
• 极化表面积: 54.46 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: 2.51
• LOG S: -3.85
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6