1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one

• ChemBase ID: 458960
• Molecular Formular: C20H25NO4S
• Molecular Mass: 375.4818
• Monoisotopic Mass: 375.15042929
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)CCc1oc(c3sccc3)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc(o1)c1cccs1)O
• InChI: InChI=1S/C20H25NO4S/c1-24-18-13-17(22)20(18)8-10-21(11-9-20)19(23)7-5-14-4-6-15(25-14)16-3-2-12-26-16/h2-4,6,12,17-18,22H,5,7-11,13H2,1H3/t17-,18+/m1/s1
• InChIKey: XBRFMCZLWLBUOS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[5-(thiophen-2-yl)furan-2-yl]propan-1-one
• Synonyms: (1R*,3S*)-3-methoxy-7-{3-[5-(2-thienyl)-2-furyl]propanoyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4716713
• LogD (pH = 7.4): 1.4716715
• Log P: 1.4716715
• Molar Refractivity: 99.7338 cm^3
• Polarizability: 39.9802 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.17
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5