N-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 763231
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: N1(c2ncc(cn2)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ncc(cn1)F
• InChI: InChI=1S/C17H19FN4O2/c1-11(23)21-16-10-22(17-19-7-13(18)8-20-17)9-15(16)12-3-5-14(24-2)6-4-12/h3-8,15-16H,9-10H2,1-2H3,(H,21,23)/t15-,16+/m0/s1
• InChIKey: VOBCIGCKYSPBRG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-fluoropyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-fluoro-2-pyrimidinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.420348
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4047693
• LogD (pH = 7.4): 1.4047879
• Log P: 1.4047883
• 摩尔折射率: 88.2481 cm^3
• 极化性: 33.030865 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4