1-(oxan-4-ylmethyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 314587
• Molecular Formular: C27H33N3O4
• Molecular Mass: 463.56862
• Monoisotopic Mass: 463.24710655
• SMILES: [C@H]1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC2CCOCC2)[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CC(OCc2cccnc2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C27H33N3O4/c31-26-18-30(27(32)25-13-24(25)22-6-2-1-3-7-22)17-23(34-19-21-5-4-10-28-14-21)16-29(26)15-20-8-11-33-12-9-20/h1-7,10,14,20,23-25H,8-9,11-13,15-19H2/t23?,24-,25+/m0/s1
• InChIKey: XVLXDMFSVKTZPN-NCPLZGKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-ylmethyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-(oxan-4-ylmethyl)-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-6-(3-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445541
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4457824
• LogD (pH = 7.4): 1.5051048
• Log P: 1.5059301
• Molar Refractivity: 128.4962 cm^3
• Polarizability: 50.104664 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -3.33
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 7