3-(azepan-1-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase ID: 864152
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCN1CCCCCC1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCN1CCCCCC1)O
• InChI: InChI=1S/C18H32N2O3/c1-23-16-14-15(21)18(16)7-12-20(13-8-18)17(22)6-11-19-9-4-2-3-5-10-19/h15-16,21H,2-14H2,1H3/t15-,16+/m1/s1
• InChIKey: OAGMPVLGMKZKLI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC Traditional name: 3-(azepan-1-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(1-azepanyl)propanoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.06877
• LogD (pH = 7.4): -1.9940085
• Log P: 0.3674953
• Molar Refractivity: 90.8338 cm^3
• Polarizability: 35.74861 Å^3
• Polar Surface Area: 53.01 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: 1.48
• LOG S: -2.83
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4