[(3R,4R)-1-(isoquinoline-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 485555
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C21H27N3O2/c25-15-18-14-24(13-17(18)12-23-9-2-1-3-10-23)21(26)20-6-4-5-16-11-22-8-7-19(16)20/h4-8,11,17-18,25H,1-3,9-10,12-15H2/t17-,18-/m1/s1
• InChIKey: FPUDUDVXMJJJQB-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(isoquinoline-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(isoquinoline-5-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(isoquinolin-5-ylcarbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3899589
• LogD (pH = 7.4): -0.94211334
• Log P: 0.9476546
• Molar Refractivity: 103.2359 cm^3
• Polarizability: 40.72873 Å^3
• Polar Surface Area: 56.67 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: 0.39
• LOG S: -2.11
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4