[(3R,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 367456
• Molecular Formular: C18H25ClN2O4
• Molecular Mass: 368.8551
• Monoisotopic Mass: 368.15028497
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H25ClN2O4/c19-16-6-18-17(24-12-25-18)5-13(16)7-21-9-14(15(10-21)11-22)8-20-1-3-23-4-2-20/h5-6,14-15,22H,1-4,7-12H2/t14-,15-/m1/s1
• InChIKey: RGWAFYCMNTVWDA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4S*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2207565
• LogD (pH = 7.4): 0.061623596
• Log P: 0.97766614
• Molar Refractivity: 96.1177 cm^3
• Polarizability: 37.860886 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -1.66
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 5