(1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 837890
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H](C1)C(=O)N2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C16H19ClN2O3/c17-13-6-10(4-5-14(13)20)7-15(21)19-8-11-2-1-3-12(9-19)18-16(11)22/h4-6,11-12,20H,1-3,7-9H2,(H,18,22)/t11-,12+/m1/s1
• InChIKey: PHDNNOMXPXDLNH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-[(3-chloro-4-hydroxyphenyl)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -1.38

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.933253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5288577
• LogD (pH = 7.4): 1.4197495
• Log P: 1.5304453
• Molar Refractivity: 83.0159 cm^3
• Polarizability: 32.247265 Å^3
• Polar Surface Area: 69.64 Å^2