[(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 464427
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C18H30N4O2/c1-2-17-16(9-19-20-17)18(24)22-11-14(15(12-22)13-23)10-21-7-5-3-4-6-8-21/h9,14-15,23H,2-8,10-13H2,1H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: BAKOWNQKJYEHOL-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(3-ethyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.536548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6702373
• LogD (pH = 7.4): -1.544681
• Log P: 0.62253755
• Molar Refractivity: 96.4494 cm^3
• Polarizability: 36.37432 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.26
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5