methyl 3-chloro-4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate

• ChemBase ID: 472505
• Molecular Formular: C17H22ClN3O4
• Molecular Mass: 367.82728
• Monoisotopic Mass: 367.12988388
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H22ClN3O4/c1-24-16(22)11-4-5-13(12(18)8-11)19-17(23)20-14-9-25-10-15(14)21-6-2-3-7-21/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3,(H2,19,20,23)/t14-,15-/m0/s1
• InChIKey: PHYPRODEWDPEHM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 3-chloro-4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• Synonyms: methyl 3-chloro-4-[({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3748812
• LogD (pH = 7.4): 1.3814845
• Log P: 2.034084
• Molar Refractivity: 95.2995 cm^3
• Polarizability: 36.382454 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -4.73
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5