(2S)-2-amino-2-cyclohexyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 447716
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)[C@H](C1CCCCC1)N
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)[C@H](C1CCCCC1)N
• InChI: InChI=1S/C19H30N4O/c1-15-14-17(8-9-21-15)22-10-5-11-23(13-12-22)19(24)18(20)16-6-3-2-4-7-16/h8-9,14,16,18H,2-7,10-13,20H2,1H3/t18-/m0/s1
• InChIKey: USDUKDJWBGSMRK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-cyclohexyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: (2S)-2-amino-2-cyclohexyl-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: (1S)-1-cyclohexyl-2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6277237
• LogD (pH = 7.4): -0.84166837
• Log P: 1.5310708
• Molar Refractivity: 96.9579 cm^3
• Polarizability: 37.547653 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.76
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3