1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase ID: 491566
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(noc1CCC(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1)c1ccncc1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1onc(n1)c1ccncc1)O
• InChI: InChI=1S/C19H24N4O4/c1-26-15-12-14(24)19(15)6-10-23(11-7-19)17(25)3-2-16-21-18(22-27-16)13-4-8-20-9-5-13/h4-5,8-9,14-15,24H,2-3,6-7,10-12H2,1H3/t14-,15+/m1/s1
• InChIKey: CJEWRZJKTJPWHR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• Synonyms: (1R*,3S*)-3-methoxy-7-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13413267
• LogD (pH = 7.4): 0.13468197
• Log P: 0.134689
• Molar Refractivity: 108.581 cm^3
• Polarizability: 38.033035 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.61
• LOG S: -2.44
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 5