[(3R,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 420443
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n2c(nc1C)cccc2)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C19H28N4O2/c1-15-18(23-5-3-2-4-19(23)20-15)13-22-11-16(17(12-22)14-24)10-21-6-8-25-9-7-21/h2-5,16-17,24H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: ORBMAVLTVOUGEO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4S*)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.576505
• LogD (pH = 7.4): -2.1168175
• Log P: -0.4119371
• Molar Refractivity: 99.8934 cm^3
• Polarizability: 38.21235 Å^3
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -0.63
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 5