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

• ChemBase ID: 482139
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1)O
• InChI: InChI=1S/C16H23N3O3/c1-22-14-9-13(20)16(14)4-6-19(7-5-16)15(21)12-8-11(17-18-12)10-2-3-10/h8,10,13-14,20H,2-7,9H2,1H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: RQIFVWVLRPSXES-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06654199
• LogD (pH = 7.4): -0.06860547
• Log P: -0.06642478
• Molar Refractivity: 82.1885 cm^3
• Polarizability: 31.17508 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.02
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3