(1R,3S)-3-methoxy-7-[4-(2-methoxyphenyl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 529935
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1ccc(c3c(OC)cccc3)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1OC)O
• InChI: InChI=1S/C23H27NO4/c1-27-19-6-4-3-5-18(19)16-7-9-17(10-8-16)22(26)24-13-11-23(12-14-24)20(25)15-21(23)28-2/h3-10,20-21,25H,11-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: DNHBDYMOHHFTKE-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[4-(2-methoxyphenyl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[4-(2-methoxyphenyl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[(2'-methoxybiphenyl-4-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.28

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.6818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2877777
• LogD (pH = 7.4): 2.287778
• Log P: 2.287778
• Molar Refractivity: 108.2323 cm^3
• Polarizability: 43.054153 Å^3
• Polar Surface Area: 59.0 Å^2