(3S,4S)-4-(morpholin-4-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-ol

• ChemBase ID: 629980
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(CN2C[C@@H]([C@H](C2)O)N2CCOCC2)ccc1)c1ncccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C18H24N4O2/c23-17-14-20(13-16(17)21-8-10-24-11-9-21)12-15-4-3-7-22(15)18-5-1-2-6-19-18/h1-7,16-17,23H,8-14H2/t16-,17-/m0/s1
• InChIKey: USXPPTDHYNNPOO-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(morpholin-4-yl)-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-morpholinyl)-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -0.85
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.4103316
• LogD (pH = 7.4): 0.37086585
• Log P: 1.2309986
• Molar Refractivity: 103.1445 cm^3
• Polarizability: 36.2171 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.184612
• H Acceptors: 5