3,3,3-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 587774
• 分子式: C13H23F3N2O2
• 平均质量: 296.3291296
• 单一同位素质量: 296.17116265
• SMILES: [C@H]1([C@H](CN(C1)CCOC)C(C)C)NC(=O)CC(F)(F)F
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C13H23F3N2O2/c1-9(2)10-7-18(4-5-20-3)8-11(10)17-12(19)6-13(14,15)16/h9-11H,4-8H2,1-3H3,(H,17,19)/t10-,11+/m1/s1
• InChIKey: OSVJTXNHKPTYCQ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.087507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6682314
• LogD (pH = 7.4): 0.009421962
• Log P: 1.3891329
• 摩尔折射率: 70.1172 cm^3
• 极化性: 26.724339 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7