1-(morpholin-4-yl)-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 860349
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)N3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H26N4O3/c24-18(21-6-8-26-9-7-21)14-22-11-15-3-4-17(22)13-23(12-15)19(25)16-2-1-5-20-10-16/h1-2,5,10,15,17H,3-4,6-9,11-14H2/t15-,17-/m1/s1
• InChIKey: HDTZMWARWXDHQI-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(morpholin-4-yl)-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 1-(morpholin-4-yl)-2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1R*,5R*)-6-[2-(4-morpholinyl)-2-oxoethyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.070218
• LogD (pH = 7.4): -0.75495684
• Log P: -0.62933606
• Molar Refractivity: 97.4191 cm^3
• Polarizability: 37.47545 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.25
• LOG S: -2.91
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3