6-hydroxy-1-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-2-one

• ChemBase ID: 361943
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CN(CC(C1)O)CCC1=C(CCCC1(C)C)C)Cc1cnccc1
• Canonical SMILES: OC1CN(CCC2=C(C)CCCC2(C)C)CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C22H33N3O2/c1-17-6-4-9-22(2,3)20(17)8-11-24-14-19(26)15-25(21(27)16-24)13-18-7-5-10-23-12-18/h5,7,10,12,19,26H,4,6,8-9,11,13-16H2,1-3H3
• InChIKey: GWLZWRCEJONRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-hydroxy-1-(pyridin-3-ylmethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,4-diazepan-2-one
• Synonyms: 6-hydroxy-1-(3-pyridinylmethyl)-4-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38911277
• LogD (pH = 7.4): 1.3816843
• Log P: 1.9192493
• Molar Refractivity: 108.7162 cm^3
• Polarizability: 42.389927 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -1.98
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5