(3S,4S)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 318763
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: [C@H]1([C@H](CN(C1)Cc1ncccc1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C14H21N3O2/c18-14-11-16(9-12-3-1-2-4-15-12)10-13(14)17-5-7-19-8-6-17/h1-4,13-14,18H,5-11H2/t13-,14-/m0/s1
• InChIKey: BGLUESGBCLOKDU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-(pyridin-2-ylmethyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-morpholinyl)-1-(2-pyridinylmethyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1845875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0626838
• LogD (pH = 7.4): -0.46458983
• Log P: -0.1635067
• Molar Refractivity: 72.6789 cm^3
• Polarizability: 28.90839 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: 0.34
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3