(3S,4S)-1-(2,2-diphenylethyl)-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol

• ChemBase ID: 776898
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCOCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c26-23-18-24(17-22(23)25-12-7-14-27-15-13-25)16-21(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,21-23,26H,7,12-18H2/t22-,23-/m0/s1
• InChIKey: VSBYKGRORVFVLI-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,2-diphenylethyl)-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,2-diphenylethyl)-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2,2-diphenylethyl)-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.70300364
• LogD (pH = 7.4): 0.6233241
• Log P: 2.8200915
• Molar Refractivity: 109.545 cm^3
• Polarizability: 43.03268 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.37
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5