(1R,3S)-3-methoxy-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 552466
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OC
• InChI: InChI=1S/C16H23NO5/c1-20-10-11-3-4-12(22-11)15(19)17-7-5-16(6-8-17)13(18)9-14(16)21-2/h3-4,13-14,18H,5-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: UUUAQNZGGJMFCM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[5-(methoxymethyl)-2-furoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3457518
• LogD (pH = 7.4): -0.3457518
• Log P: -0.3457518
• Molar Refractivity: 80.4684 cm^3
• Polarizability: 30.916697 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -1.39
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 4