(1R,3S)-N-(furan-2-ylmethyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 329061
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccco1)O
• InChI: InChI=1S/C15H22N2O4/c1-20-13-9-12(18)15(13)4-6-17(7-5-15)14(19)16-10-11-3-2-8-21-11/h2-3,8,12-13,18H,4-7,9-10H2,1H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: SRXQJGOVXKJCNT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N-(furan-2-ylmethyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-N-(furan-2-ylmethyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-(2-furylmethyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38110048
• LogD (pH = 7.4): -0.38110048
• Log P: -0.38110042
• Molar Refractivity: 76.5393 cm^3
• Polarizability: 29.712688 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.18
• LOG S: -2.81
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 3