N-[(3R,4S)-4-cyclopropyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 693770
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@@H]([C@H](C1)NC(=O)COC)C1CC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-24-9-14(23)21-13-8-22(7-11(13)10-4-5-10)15-12(16(17,18)19)3-2-6-20-15/h2-3,6,10-11,13H,4-5,7-9H2,1H3,(H,21,23)/t11-,13+/m1/s1
• InChIKey: GHFMGKSVKHXOCD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.399755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6022798
• LogD (pH = 7.4): 1.8740556
• Log P: 1.8790518
• 摩尔折射率: 82.7943 cm^3
• 极化性: 30.629274 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: 2.9
• LOG S: -4.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6