9-hydroxy-3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 657561
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H23N3O5/c1-17(2)10-20(8-6-18(17,25)11-26-3)15(23)12-9-19-14-13(22)5-4-7-21(14)16(12)24/h4-5,7,9,22,25H,6,8,10-11H2,1-3H3/t18-/m1/s1
• InChIKey: ADXRMKCTHYHFLC-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 9-hydroxy-3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 9-hydroxy-3-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.384006
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.31463468
• LogD (pH = 7.4): -0.31905887
• Log P: -0.31457752
• Molar Refractivity: 96.0031 cm^3
• Polarizability: 36.12964 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: -2.84
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 3