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

• ChemBase ID: 568783
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: N1(C(=O)Cn2nncc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cn1ccnn1
• InChI: InChI=1S/C16H28N6O2/c1-19-4-2-5-20(8-7-19)9-14-10-21(11-15(14)13-23)16(24)12-22-6-3-17-18-22/h3,6,14-15,23H,2,4-5,7-13H2,1H3/t14-,15-/m1/s1
• InChIKey: HXNSUUHLZBOOEQ-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-(1H-1,2,3-triazol-1-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-(1,2,3-triazol-1-yl)ethanone
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-1,2,3-triazol-1-ylacetyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.5388784
• LogD (pH = 7.4): -3.9985843
• Log P: -1.900052
• Molar Refractivity: 103.8049 cm^3
• Polarizability: 35.493885 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: -1.65
• LOG S: -1.55
• Polar Surface Area: 77.73 Å^2
• Rotatable Bonds: 5