3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 353659
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1cc2CCCc2[nH]c1=O)O
• InChI: InChI=1S/C19H26N2O4/c1-18(25-2)11-15(22)19(18)6-8-21(9-7-19)17(24)13-10-12-4-3-5-14(12)20-16(13)23/h10,15,22H,3-9,11H2,1-2H3,(H,20,23)/t15-,18+/m1/s1
• InChIKey: OKRILLBHMXQIMW-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44369474
• LogD (pH = 7.4): -0.44379804
• Log P: -0.44369286
• Molar Refractivity: 94.8994 cm^3
• Polarizability: 36.090607 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -2.94
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 2