1-(3-methylpyridin-4-yl)-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane

• ChemBase ID: 711115
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)[C@@H]1OCCC1
• Canonical SMILES: O=C([C@H]1CCCO1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C16H23N3O2/c1-13-12-17-6-5-14(13)18-7-3-8-19(10-9-18)16(20)15-4-2-11-21-15/h5-6,12,15H,2-4,7-11H2,1H3/t15-/m1/s1
• InChIKey: HHTFGQFCBHRDHC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)-4-[(2R)-oxolane-2-carbonyl]-1,4-diazepane
• Synonyms: 1-(3-methyl-4-pyridinyl)-4-[(2R)-tetrahydro-2-furanylcarbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.940943
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.029821197
• LogD (pH = 7.4): 0.030377142
• Log P: 0.9546445
• Molar Refractivity: 82.2973 cm^3
• Polarizability: 31.195694 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.53
• LOG S: -1.76
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2