N-[(3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 476788
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ncccc1F
• InChI: InChI=1S/C18H20FN3O/c1-12-5-7-14(8-6-12)15-10-22(11-17(15)21-13(2)23)18-16(19)4-3-9-20-18/h3-9,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
• InChIKey: MEIVEFHCJGHALC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-fluoropyridin-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-fluoro-2-pyridinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.87202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6810768
• LogD (pH = 7.4): 2.6971807
• Log P: 2.6973903
• 摩尔折射率: 88.3724 cm^3
• 极化性: 33.11619 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3