[(3R,4R)-4-(azepan-1-ylmethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 501434
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H30N2O2/c26-17-22-16-25(15-21(22)14-24-11-5-1-2-6-12-24)23(27)20-10-9-18-7-3-4-8-19(18)13-20/h3-4,7-10,13,21-22,26H,1-2,5-6,11-12,14-17H2/t21-,22-/m1/s1
• InChIKey: JDDYPYHXJFRFFN-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-naphthoyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8236822
• LogD (pH = 7.4): 0.26591417
• Log P: 2.6098957
• Molar Refractivity: 109.9938 cm^3
• Polarizability: 43.486538 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4