3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase ID: 854882
• Molecular Formular: C18H29N3O3
• Molecular Mass: 335.44116
• Monoisotopic Mass: 335.2208918
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C18H29N3O3/c1-12-14(13(2)20-19-12)5-6-16(23)21-9-7-18(8-10-21)15(22)11-17(18,3)24-4/h15,22H,5-11H2,1-4H3,(H,19,20)/t15-,17+/m1/s1
• InChIKey: ZXDAILZSNYRMLQ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.55232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13522315
• LogD (pH = 7.4): 0.13860658
• Log P: 0.13864991
• Molar Refractivity: 93.3521 cm^3
• Polarizability: 35.685665 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.74
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4