(1R,3S)-N-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 755751
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C17H22N2O5/c1-22-15-9-14(20)17(15)4-6-19(7-5-17)16(21)18-11-2-3-12-13(8-11)24-10-23-12/h2-3,8,14-15,20H,4-7,9-10H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: JPRWHYXCYWWBMI-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-N-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-1,3-benzodioxol-5-yl-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.459089
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.47498173
• LogD (pH = 7.4): 0.47498137
• Log P: 0.47498173
• Molar Refractivity: 86.8611 cm^3
• Polarizability: 33.469326 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.4
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2