N-[3-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)phenyl]butanamide

• ChemBase ID: 377073
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)NC(=O)CCC)C
• InChI: InChI=1S/C18H28N4O3/c1-4-7-17(23)19-13-8-6-9-14(10-13)20-18(24)21-15-11-22(3)12-16(15)25-5-2/h6,8-10,15-16H,4-5,7,11-12H2,1-3H3,(H,19,23)(H2,20,21,24)/t15-,16-/m0/s1
• InChIKey: FMMJVFCTLQTOJJ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)phenyl]butanamide
• IUPAC Traditional name: N-[3-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)phenyl]butanamide
• Synonyms: N-{3-[({[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.42661515
• LogD (pH = 7.4): 1.2803869
• Log P: 1.7603878
• Molar Refractivity: 99.7679 cm^3
• Polarizability: 37.456234 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -3.33
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7