6-{[(2S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl}naphthalen-2-ol

• ChemBase ID: 747046
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C[C@@H]2O[C@H](Cc3cc4c(cc(cc4)O)cc3)CC2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C22H30N2O2/c1-23-9-2-10-24(12-11-23)16-22-8-7-21(26-22)14-17-3-4-19-15-20(25)6-5-18(19)13-17/h3-6,13,15,21-22,25H,2,7-12,14,16H2,1H3/t21-,22+/m0/s1
• InChIKey: VPYXUVBUNIJWFA-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl}naphthalen-2-ol
• IUPAC Traditional name: 6-{[(2S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-2-yl]methyl}naphthalen-2-ol
• Synonyms: 6-({(2S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]tetrahydrofuran-2-yl}methyl)-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.925352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24279787
• LogD (pH = 7.4): 1.3237543
• Log P: 2.775182
• Molar Refractivity: 106.6272 cm^3
• Polarizability: 42.795166 Å^3
• Polar Surface Area: 35.94 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: 2.73
• LOG S: -2.53
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4