[(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 688247
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)n(cnc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cncn1C
• InChI: InChI=1S/C17H28N4O2/c1-19-13-18-8-16(19)17(23)21-10-14(15(11-21)12-22)9-20-6-4-2-3-5-7-20/h8,13-15,22H,2-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: VMKKIFUPBUTHEL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-methylimidazole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8880858
• LogD (pH = 7.4): -2.7102666
• Log P: -0.35437393
• Molar Refractivity: 91.2726 cm^3
• Polarizability: 34.5428 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.62
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4