(1R,3S)-7-[(1-benzyl-1H-indol-6-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 372117
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCC2([C@H](C[C@H]2O)O)CC1)Cc1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1ccc2c(c1)n(cc2)Cc1ccccc1)O
• InChI: InChI=1S/C24H28N2O2/c27-22-15-23(28)24(22)9-12-25(13-10-24)16-19-6-7-20-8-11-26(21(20)14-19)17-18-4-2-1-3-5-18/h1-8,11,14,22-23,27-28H,9-10,12-13,15-17H2/t22-,23+
• InChIKey: NHYOSJZHJKOSFY-ZRZAMGCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(1-benzyl-1H-indol-6-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(1-benzylindol-6-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(1-benzyl-1H-indol-6-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1496152
• LogD (pH = 7.4): 1.5677112
• Log P: 2.8454127
• Molar Refractivity: 112.1484 cm^3
• Polarizability: 44.814766 Å^3
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.67
• LOG S: -3.22
• Polar Surface Area: 48.63 Å^2
• Rotatable Bonds: 4