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

• ChemBase编号: 726849
• 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)C)C(C)C)C(=O)CCCc1ccc(F)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-13(2)17-11-22(12-18(17)21-14(3)23)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,21,23)/t17-,18+/m0/s1
• InChIKey: MQOUAEKLWRIOCX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68933
• 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