N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 625459
• 分子式: C13H22F3N3O2
• 平均质量: 309.3278896
• 单一同位素质量: 309.16641162
• SMILES: N1(C[C@H](NC(=O)CCC(F)(F)F)[C@H](C1)CCC)CC(=O)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCC(F)(F)F)CC(=O)N
• InChI: InChI=1S/C13H22F3N3O2/c1-2-3-9-6-19(8-11(17)20)7-10(9)18-12(21)4-5-13(14,15)16/h9-10H,2-8H2,1H3,(H2,17,20)(H,18,21)/t9-,10-/m0/s1
• InChIKey: IJDDQWLQFLDYLI-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.085703
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0979953
• LogD (pH = 7.4): 0.34874007
• Log P: 0.53500175
• 摩尔折射率: 71.4847 cm^3
• 极化性: 27.300232 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 0.75
• LOG S: -2.1
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8