(1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 684130
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: CC(N1CCOCC1)(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O/c1-21(2,25-9-11-26-12-10-25)17-24-15-19-3-4-20(24)16-23(14-19)13-18-5-7-22-8-6-18/h5-8,19-20H,3-4,9-17H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XFSFMFLZCVLGRZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[2-methyl-2-(4-morpholinyl)propyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0296774
• LogD (pH = 7.4): 0.25849998
• Log P: 1.6114717
• Molar Refractivity: 106.4659 cm^3
• Polarizability: 41.989475 Å^3
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -0.4
• Polar Surface Area: 31.84 Å^2
• Rotatable Bonds: 5