[(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 574030
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-15-19-14-24(13-18(19)12-23-6-8-26-9-7-23)11-17-10-21-22-20(17)16-4-2-1-3-5-16/h1-5,10,18-19,25H,6-9,11-15H2,(H,21,22)/t18-,19-/m1/s1
• InChIKey: HOBCLNZETNXDDK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-(morpholin-4-ylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-(morpholin-4-ylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4285345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9378812
• LogD (pH = 7.4): -0.947926
• Log P: 1.0876477
• Molar Refractivity: 103.9976 cm^3
• Polarizability: 41.258133 Å^3
• Polar Surface Area: 64.62 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: 0.32
• LOG S: -1.06
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6