(1R,3S)-N-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 341486
• Molecular Formular: C17H22Cl2N2O3
• Molecular Mass: 373.27418
• Monoisotopic Mass: 372.10074793
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)NCc1c(cc(cc1)Cl)Cl)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccc(cc1Cl)Cl)O
• InChI: InChI=1S/C17H22Cl2N2O3/c1-24-15-9-14(22)17(15)4-6-21(7-5-17)16(23)20-10-11-2-3-12(18)8-13(11)19/h2-3,8,14-15,22H,4-7,9-10H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: AAYINBNZGLABMB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-N-[(2,4-dichlorophenyl)methyl]-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-(2,4-dichlorobenzyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7667422
• LogD (pH = 7.4): 1.7667421
• Log P: 1.7667422
• Molar Refractivity: 93.758 cm^3
• Polarizability: 36.60983 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.83
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3