1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 368136
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CN(c1ccccc1)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CN(c1ccccc1)C)O
• InChI: InChI=1S/C19H28N2O3/c1-18(24-3)13-16(22)19(18)9-11-21(12-10-19)17(23)14-20(2)15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: XBDCJAISMIRPRR-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: (1R*,3S*)-3-methoxy-3-methyl-7-(N-methyl-N-phenylglycyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0072442
• LogD (pH = 7.4): 1.0072446
• Log P: 1.0072446
• Molar Refractivity: 94.5281 cm^3
• Polarizability: 36.473938 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.2
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4