1-[(1-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 662372
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(c2ncc(C(=O)N3CCC(CN4C(=O)CCC4)CC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H30N4O2/c27-21-2-1-9-25(21)14-16-7-10-24(11-8-16)22(28)18-4-6-20(23-13-18)26-15-17-3-5-19(26)12-17/h4,6,13,16-17,19H,1-3,5,7-12,14-15H2/t17-,19-/m0/s1
• InChIKey: QGOVKAHANGPIMV-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(1-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-{[1-({6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-3-pyridinyl}carbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4179791
• LogD (pH = 7.4): 1.4978179
• Log P: 1.4989445
• Molar Refractivity: 109.5028 cm^3
• Polarizability: 41.17104 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.26
• LOG S: -3.07
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4