(1R,5R)-6-methyl-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 451382
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-22-11-14-5-6-15(22)13-24(12-14)19(26)17-16(20-7-8-21-17)18(25)23-9-3-2-4-10-23/h7-8,14-15H,2-6,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: JNZPAYIICVGJAV-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-methyl-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-methyl-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-methyl-3-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.81
• LOG S: -2.42
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 98.7573 cm^3
• Polarizability: 37.528732 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2690544
• LogD (pH = 7.4): -0.50796694
• Log P: 0.17315833