propan-2-yl 4-chloro-3-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}amino)benzoate

• ChemBase ID: 566709
• Molecular Formular: C17H24ClN3O4
• Molecular Mass: 369.84316
• Monoisotopic Mass: 369.14553394
• SMILES: C(=O)(Nc1cc(C(=O)OC(C)C)ccc1Cl)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1cc(ccc1Cl)C(=O)OC(C)C
• InChI: InChI=1S/C17H24ClN3O4/c1-10(2)25-16(23)11-4-5-14(18)15(6-11)20-17(24)19-12-7-13(9-22)21(3)8-12/h4-6,10,12-13,22H,7-9H2,1-3H3,(H2,19,20,24)/t12-,13+/m1/s1
• InChIKey: CAXCWYOZOSNNSQ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoyl}amino)benzoate
• Synonyms: isopropyl 4-chloro-3-[({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.985624
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6083065
• LogD (pH = 7.4): 1.1506782
• Log P: 1.8185028
• Molar Refractivity: 97.0401 cm^3
• Polarizability: 37.029552 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.86
• LOG S: -4.34
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6