N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase编号: 318459
• 分子式: C16H25F3N2O
• 平均质量: 318.3777096
• 单一同位素质量: 318.19189809
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCC(F)(F)F)C1CC1)C1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1)CCC(F)(F)F
• InChI: InChI=1S/C16H25F3N2O/c17-16(18,19)8-7-15(22)20-14-10-21(12-3-1-2-4-12)9-13(14)11-5-6-11/h11-14H,1-10H2,(H,20,22)/t13-,14+/m1/s1
• InChIKey: TXWCYFARRLNDMY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.29181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.834315
• LogD (pH = 7.4): 0.26507786
• Log P: 2.5973876
• 摩尔折射率: 78.1365 cm^3
• 极化性: 30.004942 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.82
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6