(1R,3S)-3-methoxy-7-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 846224
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(C(=O)N2CCCC2)c(N2CCC3([C@@H](C[C@@H]3OC)O)CC2)nccc1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)c1ncccc1C(=O)N1CCCC1)O
• InChI: InChI=1S/C19H27N3O3/c1-25-16-13-15(23)19(16)6-11-21(12-7-19)17-14(5-4-8-20-17)18(24)22-9-2-3-10-22/h4-5,8,15-16,23H,2-3,6-7,9-13H2,1H3/t15-,16+/m1/s1
• InChIKey: OPDROLAWBBKMDS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5457684
• LogD (pH = 7.4): 0.6866942
• Log P: 0.68885016
• Molar Refractivity: 96.7591 cm^3
• Polarizability: 36.49321 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.5
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3