3-chloro-5-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 378074
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c[nH]c(=O)c(c1)Cl)O
• InChI: InChI=1S/C16H21ClN2O4/c1-2-23-13-8-12(20)16(13)3-5-19(6-4-16)15(22)10-7-11(17)14(21)18-9-10/h7,9,12-13,20H,2-6,8H2,1H3,(H,18,21)/t12-,13+/m1/s1
• InChIKey: CYILOXLIJWMNMW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.242684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36316624
• LogD (pH = 7.4): -0.36857918
• Log P: -0.36309564
• Molar Refractivity: 86.9031 cm^3
• Polarizability: 33.206684 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.98
• LOG S: -2.16
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3