2-chloro-5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-propylbenzamide

• ChemBase ID: 759167
• Molecular Formular: C16H22ClFN4O2
• Molecular Mass: 356.8228832
• Monoisotopic Mass: 356.14153186
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NC[C@H]2NC[C@H](C2)F)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H22ClFN4O2/c1-2-5-19-15(23)13-7-11(3-4-14(13)17)22-16(24)21-9-12-6-10(18)8-20-12/h3-4,7,10,12,20H,2,5-6,8-9H2,1H3,(H,19,23)(H2,21,22,24)/t10-,12-/m0/s1
• InChIKey: RSDNXBOKSYYIQK-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-propylbenzamide
• Synonyms: 2-chloro-5-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975327
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -1.4993229
• LogD (pH = 7.4): 0.021247117
• Log P: 1.5033333
• Molar Refractivity: 92.1083 cm^3
• Polarizability: 34.54543 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.58
• LOG S: -3.15
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 6