(3S,4S)-N-(2-fluoropyridin-3-yl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 719527
• 分子式: C14H19FN4O2
• 平均质量: 294.3246632
• 单一同位素质量: 294.14920409
• SMILES: N1(C(=O)Nc2c(nccc2)F)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)Nc1cccnc1F
• InChI: InChI=1S/C14H19FN4O2/c15-13-10(4-3-5-16-13)17-14(21)19-8-11(12(20)9-19)18-6-1-2-7-18/h3-5,11-12,20H,1-2,6-9H2,(H,17,21)/t11-,12-/m0/s1
• InChIKey: BKJWSDXJFWSMKZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(2-fluoropyridin-3-yl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(2-fluoropyridin-3-yl)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3'S*,4'S*)-N-(2-fluoropyridin-3-yl)-4'-hydroxy-1,3'-bipyrrolidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 10.703724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4403064
• LogD (pH = 7.4): -0.67267144
• Log P: 0.32607213
• 摩尔折射率: 77.6891 cm^3
• 极化性: 28.772554 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.09
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 2