2,4-dichloro-3-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol

• ChemBase ID: 783171
• Molecular Formular: C17H24Cl2N2O3
• Molecular Mass: 375.29006
• Monoisotopic Mass: 374.116398
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C17H24Cl2N2O3/c18-15-1-2-16(23)17(19)14(15)10-21-8-12(13(9-21)11-22)7-20-3-5-24-6-4-20/h1-2,12-13,22-23H,3-11H2/t12-,13-/m1/s1
• InChIKey: BOLHJVUYQQYFOL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[(3R,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-{[(3R*,4S*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.029885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.97319466
• LogD (pH = 7.4): 0.7797563
• Log P: 0.75106907
• Molar Refractivity: 97.1365 cm^3
• Polarizability: 37.901833 Å^3
• Polar Surface Area: 56.17 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: 1.09
• LOG S: -1.28
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5