N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(4-fluorophenyl)butanamide

• ChemBase编号: 716473
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCc1ccc(F)cc1)C(C)C)C(=O)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCCc1ccc(cc1)F)C(=O)C)C
• InChI: InChI=1S/C19H27FN2O2/c1-13(2)17-11-22(14(3)23)12-18(17)21-19(24)6-4-5-15-7-9-16(20)10-8-15/h7-10,13,17-18H,4-6,11-12H2,1-3H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: FFDHPKJTENYDNA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(4-fluorophenyl)butanamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-4-(4-fluorophenyl)butanamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-4-(4-fluorophenyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.114725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4642186
• LogD (pH = 7.4): 2.4642189
• Log P: 2.4642189
• 摩尔折射率: 91.9258 cm^3
• 极化性: 35.620777 Å^3
• 极化表面积: 49.41 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: 2.61
• LOG S: -3.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6