(1R,3S)-N-(3,4-dichlorophenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 349944
• Molecular Formular: C16H20Cl2N2O3
• Molecular Mass: 359.2476
• Monoisotopic Mass: 358.08509787
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1cc(c(cc1)Cl)Cl)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C16H20Cl2N2O3/c1-23-14-9-13(21)16(14)4-6-20(7-5-16)15(22)19-10-2-3-11(17)12(18)8-10/h2-3,8,13-14,21H,4-7,9H2,1H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: DGZRZLPNBMKQDE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N-(3,4-dichlorophenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-N-(3,4-dichlorophenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-(3,4-dichlorophenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.122894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0598376
• LogD (pH = 7.4): 2.0598369
• Log P: 2.0598376
• Molar Refractivity: 90.7038 cm^3
• Polarizability: 34.79743 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.48
• LOG S: -3.94
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2