(1R,3S)-3-methoxy-7-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 589978
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C20H25N3O4/c1-26-14-5-3-4-13(10-14)15-11-16(22-21-15)19(25)23-8-6-20(7-9-23)17(24)12-18(20)27-2/h3-5,10-11,17-18,24H,6-9,12H2,1-2H3,(H,21,22)/t17-,18+/m1/s1
• InChIKey: JQKNVWFTBXWXJN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.331932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8977341
• LogD (pH = 7.4): 0.8928868
• Log P: 0.89781326
• Molar Refractivity: 101.4252 cm^3
• Polarizability: 39.87587 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -3.03
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 4