1-cyclohexyl-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 522539
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O4/c27-20-9-8-19(24-20)22(29)25-12-18(30-15-16-5-4-10-23-11-16)13-26(21(28)14-25)17-6-2-1-3-7-17/h4-5,10-11,17-19H,1-3,6-9,12-15H2,(H,24,27)/t18?,19-/m0/s1
• InChIKey: CQJUJQKOJDTGGQ-GGYWPGCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[(2S)-5-oxopyrrolidine-2-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.226995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.043677844
• LogD (pH = 7.4): 0.015587739
• Log P: 0.016470483
• Molar Refractivity: 109.6182 cm^3
• Polarizability: 42.91186 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -0.79
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5