[(3R,4R)-1-[4-(hydroxymethyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 407166
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O4/c21-12-14-1-3-15(4-2-14)18(23)20-10-16(17(11-20)13-22)9-19-5-7-24-8-6-19/h1-4,16-17,21-22H,5-13H2/t16-,17-/m1/s1
• InChIKey: IMUCEBGHUJMZED-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[4-(hydroxymethyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[4-(hydroxymethyl)benzoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[4-(hydroxymethyl)benzoyl]-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7781925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2940233
• LogD (pH = 7.4): -0.84675616
• Log P: -0.6603661
• Molar Refractivity: 92.691 cm^3
• Polarizability: 35.431076 Å^3
• Polar Surface Area: 73.24 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: -2.18
• LOG S: -1.09
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5