1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 757847
• Molecular Formular: C16H22FN7O2
• Molecular Mass: 363.3899832
• Monoisotopic Mass: 363.1819012
• SMILES: n1(nnnc1)c1cc(NC(=O)N[C@H]2CN(C[C@@H]2OC)C(C)C)c(cc1)F
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(ccc1F)n1cnnn1)C(C)C
• InChI: InChI=1S/C16H22FN7O2/c1-10(2)23-7-14(15(8-23)26-3)20-16(25)19-13-6-11(4-5-12(13)17)24-9-18-21-22-24/h4-6,9-10,14-15H,7-8H2,1-3H3,(H2,19,20,25)/t14-,15-/m0/s1
• InChIKey: MZVCLRKURIOZJV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• Synonyms: N-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.381299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6372226
• LogD (pH = 7.4): 0.13662282
• Log P: 0.97427416
• Molar Refractivity: 97.2471 cm^3
• Polarizability: 35.80243 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -2.34
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5