1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 549292
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H27N5O3/c22-11-15-10-20(9-14(15)8-19-4-6-24-7-5-19)16(23)2-1-3-21-13-17-12-18-21/h12-15,22H,1-11H2/t14-,15-/m1/s1
• InChIKey: QWJWCOBBWWJPJC-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.459023
• LogD (pH = 7.4): -1.9991667
• Log P: -1.8056016
• Molar Refractivity: 102.2354 cm^3
• Polarizability: 34.68352 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.26
• LOG S: -1.04
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7