[(3R,4R)-4-(azepan-1-ylmethyl)-1-[4-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 862350
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H30N4O2/c27-17-20-16-25(15-19(20)14-24-11-3-1-2-4-12-24)22(28)18-6-8-21(9-7-18)26-13-5-10-23-26/h5-10,13,19-20,27H,1-4,11-12,14-17H2/t19-,20-/m1/s1
• InChIKey: KRXPGCOJZHPSRW-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 43.024494 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7312059
• LogD (pH = 7.4): -0.6627629
• Log P: 1.7062374
• Molar Refractivity: 111.9053 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.94