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

• ChemBase ID: 322014
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: N1(C(=O)[C@H]2NC(=O)CC2)CC(=O)N(CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C20H28N4O4/c1-14(2)9-23-10-16(28-13-15-4-3-7-21-8-15)11-24(12-19(23)26)20(27)17-5-6-18(25)22-17/h3-4,7-8,14,16-17H,5-6,9-13H2,1-2H3,(H,22,25)/t16?,17-/m0/s1
• InChIKey: NCKXTFYHIQGISR-DJNXLDHESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.289162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5986451
• LogD (pH = 7.4): -0.53937197
• Log P: -0.53849685
• Molar Refractivity: 102.3482 cm^3
• Polarizability: 39.962658 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -0.25
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5