N-[(3R,4S)-1-(5-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 590522
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CN1C(=O)CCC1)C(C)C)c1ncc(cc1)F
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccc(cn1)F
• InChI: InChI=1S/C18H25FN4O2/c1-12(2)14-9-23(16-6-5-13(19)8-20-16)10-15(14)21-17(24)11-22-7-3-4-18(22)25/h5-6,8,12,14-15H,3-4,7,9-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: SGDPGMUMDKNUPW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(5-fluoropyridin-2-yl)-4-isopropylpyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(5-fluoro-2-pyridinyl)-4-isopropyl-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.533597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1217667
• LogD (pH = 7.4): 1.1270802
• Log P: 1.1271485
• 摩尔折射率: 92.9813 cm^3
• 极化性: 35.19065 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5