[(3R,4R)-1-[(3-phenoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 323722
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c26-18-21-17-25(16-20(21)15-24-11-4-5-12-24)14-19-7-6-10-23(13-19)27-22-8-2-1-3-9-22/h1-3,6-10,13,20-21,26H,4-5,11-12,14-18H2/t20-,21-/m1/s1
• InChIKey: PPQSUDCQGYDETF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(3-phenoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(3-phenoxyphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(3-phenoxybenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3972368
• LogD (pH = 7.4): -0.024301456
• Log P: 2.874973
• Molar Refractivity: 110.2533 cm^3
• Polarizability: 43.152916 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -3.77
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7