1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

• ChemBase ID: 340354
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: N1(C(=O)Cn2cnnc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1cnnc1
• InChI: InChI=1S/C16H28N6O2/c1-19-3-2-4-20(6-5-19)7-14-8-22(9-15(14)11-23)16(24)10-21-12-17-18-13-21/h12-15,23H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: OGFBAGDNMXOCDG-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4H-1,2,4-triazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(4H-1,2,4-triazol-4-ylacetyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -6.4413404
• LogD (pH = 7.4): -4.900817
• Log P: -2.8022819
• Molar Refractivity: 94.6122 cm^3
• Polarizability: 35.49768 Å^3
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.13
• LOG S: -1.14
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 5