2-ethoxy-N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 845801
• 分子式: C14H25F3N2O2
• 平均质量: 310.3557096
• 单一同位素质量: 310.18681271
• SMILES: [C@H]1([C@H](CN(C1)CCC(F)(F)F)C(C)C)NC(=O)COCC
• Canonical SMILES: CCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(F)(F)F
• InChI: InChI=1S/C14H25F3N2O2/c1-4-21-9-13(20)18-12-8-19(6-5-14(15,16)17)7-11(12)10(2)3/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-,12+/m1/s1
• InChIKey: PZFODJJJQUJRDP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[(3R,4S)-4-(propan-2-yl)-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-ethoxy-N-[(3R,4S)-4-isopropyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]acetamide
• 别名: 2-ethoxy-N-[(3R*,4S*)-4-isopropyl-1-(3,3,3-trifluoropropyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.918058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.012977
• LogD (pH = 7.4): 0.77220243
• Log P: 1.5553565
• 摩尔折射率: 74.6182 cm^3
• 极化性: 28.534744 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8