N-[(3S,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 565905
• 分子式: C17H26FN5O2
• 平均质量: 351.4190432
• 单一同位素质量: 351.20705332
• SMILES: n1c(N2C[C@H]([C@@H](C2)CCC)NC(=O)C)ncc(c1N1CCOCC1)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H26FN5O2/c1-3-4-13-10-23(11-15(13)20-12(2)24)17-19-9-14(18)16(21-17)22-5-7-25-8-6-22/h9,13,15H,3-8,10-11H2,1-2H3,(H,20,24)/t13-,15-/m1/s1
• InChIKey: BKTFRHAKQDOSES-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.714229
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6916889
• LogD (pH = 7.4): 1.8002032
• Log P: 1.8017938
• 摩尔折射率: 94.7085 cm^3
• 极化性: 34.952187 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.64
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5