(1R,3S)-1-hydroxy-3-methoxy-N-[2-(propan-2-yl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 644561
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1c(C(C)C)cccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1ccccc1C(C)C)O
• InChI: InChI=1S/C19H28N2O3/c1-13(2)14-6-4-5-7-15(14)20-18(23)21-10-8-19(9-11-21)16(22)12-17(19)24-3/h4-7,13,16-17,22H,8-12H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: YVRRVWQVVVMLJR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1-hydroxy-3-methoxy-N-[2-(propan-2-yl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-1-hydroxy-N-(2-isopropylphenyl)-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-1-hydroxy-N-(2-isopropylphenyl)-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0967574
• LogD (pH = 7.4): 2.096757
• Log P: 2.0967574
• Molar Refractivity: 95.285 cm^3
• Polarizability: 36.37961 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: 2.02
• LOG S: -3.35
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3