1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one

• ChemBase ID: 394224
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)CCc2ccc(cc2)O)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc(cc1)O
• InChI: InChI=1S/C19H28N2O4/c22-14-17-13-21(12-16(17)11-20-7-9-25-10-8-20)19(24)6-3-15-1-4-18(23)5-2-15/h1-2,4-5,16-17,22-23H,3,6-14H2/t16-,17-/m1/s1
• InChIKey: CYTAFXSPFWRHSI-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
• Synonyms: 4-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5071745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4249977
• LogD (pH = 7.4): 0.031285048
• Log P: 0.2281524
• Molar Refractivity: 96.5084 cm^3
• Polarizability: 37.47217 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.28
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 6