(1R,3S)-7-(1H-indazole-3-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 682817
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1n[nH]c2c1cccc2)O
• InChI: InChI=1S/C18H23N3O3/c1-17(24-2)11-14(22)18(17)7-9-21(10-8-18)16(23)15-12-5-3-4-6-13(12)19-20-15/h3-6,14,22H,7-11H2,1-2H3,(H,19,20)/t14-,17+/m1/s1
• InChIKey: WDYXSTFXFDAVHQ-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(1H-indazole-3-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(1H-indazole-3-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(1H-indazol-3-ylcarbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1987505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7877039
• LogD (pH = 7.4): 0.7870397
• Log P: 0.7877126
• Molar Refractivity: 90.9142 cm^3
• Polarizability: 35.755306 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -3.04
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2