5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenol

• ChemBase ID: 330682
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C17H23ClN2O4/c18-14-1-2-15(16(22)7-14)17(23)20-9-12(13(10-20)11-21)8-19-3-5-24-6-4-19/h1-2,7,12-13,21-22H,3-6,8-11H2/t12-,13-/m1/s1
• InChIKey: DJOTYCCWODKPPU-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenol
• IUPAC Traditional name: 5-chloro-2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]phenol
• Synonyms: 5-chloro-2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6010985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5473497
• LogD (pH = 7.4): 0.60826623
• Log P: 0.57627845
• Molar Refractivity: 92.6608 cm^3
• Polarizability: 35.506134 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -2.59
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 4