N-{[(2S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 535806
• 分子式: C17H20FN5O2S
• 平均质量: 377.4364032
• 单一同位素质量: 377.13217413
• SMILES: N1(C(=O)CCc2nc(sc2)N)[C@@H](C[C@@H](C1)F)CNC(=O)c1ccncc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CCc1csc(n1)N)CNC(=O)c1ccncc1
• InChI: InChI=1S/C17H20FN5O2S/c18-12-7-14(8-21-16(25)11-3-5-20-6-4-11)23(9-12)15(24)2-1-13-10-26-17(19)22-13/h3-6,10,12,14H,1-2,7-9H2,(H2,19,22)(H,21,25)/t12-,14-/m0/s1
• InChIKey: SMMRLZMCDOASGG-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}pyridine-4-carboxamide
• 别名: N-({(2S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.151675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.112937875
• LogD (pH = 7.4): -0.049540386
• Log P: -0.048671417
• 摩尔折射率: 95.2847 cm^3
• 极化性: 35.819843 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.97
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6