1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 579228
• Molecular Formular: C18H31N5O3
• Molecular Mass: 365.47044
• Monoisotopic Mass: 365.24268988
• SMILES: N1(C(=O)CCc2nc([nH]n2)C)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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H31N5O3/c1-12-6-22(7-13(2)26-12)8-15-9-23(10-16(15)11-24)18(25)5-4-17-19-14(3)20-21-17/h12-13,15-16,24H,4-11H2,1-3H3,(H,19,20,21)/t12-,13+,15-,16-/m1/s1
• InChIKey: HJEKSSPMAIYMBS-OCVGTWLNSA-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150008
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.79293
• LogD (pH = 7.4): -1.068222
• Log P: -0.7655193
• Molar Refractivity: 100.2764 cm^3
• Polarizability: 38.27199 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.11
• LOG S: -2.23
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 6