[(3R,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 563344
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(ncc(CN2C[C@H]([C@H](C2)CO)CN2CCCCC2)cn1)N1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C20H33N5O2/c26-16-19-15-24(14-18(19)13-23-4-2-1-3-5-23)12-17-10-21-20(22-11-17)25-6-8-27-9-7-25/h10-11,18-19,26H,1-9,12-16H2/t18-,19-/m1/s1
• InChIKey: JMUAKRQRVUOOMS-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.209734
• LogD (pH = 7.4): -2.1039386
• Log P: 0.46407366
• Molar Refractivity: 108.7269 cm^3
• Polarizability: 41.321903 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -1.17
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6