1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 361545
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H32N4O3/c1-14-8-22(9-15(2)26-14)10-17-11-23(12-18(17)13-24)19(25)5-3-4-16-6-20-21-7-16/h6-7,14-15,17-18,24H,3-5,8-13H2,1-2H3,(H,20,21)/t14-,15+,17-,18-/m1/s1
• InChIKey: MDCSZABRYZJZKH-CYGHRXIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.284942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1396625
• LogD (pH = 7.4): -0.41452986
• Log P: 0.113620415
• Molar Refractivity: 101.6535 cm^3
• Polarizability: 39.20678 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -3.17
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 7