(1R,5R)-6-(2-methoxyethyl)-3-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 528354
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C14H22N4O2/c1-20-7-6-17-8-11-2-3-12(17)10-18(9-11)14(19)13-4-5-15-16-13/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: FYKJEMSRRXSHQG-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2-methoxyethyl)-3-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2-methoxyethyl)-3-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-methoxyethyl)-3-(1H-pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.316574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.185469
• LogD (pH = 7.4): -0.41691265
• Log P: 0.3315028
• Molar Refractivity: 77.1602 cm^3
• Polarizability: 29.182045 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.21
• LOG S: -1.51
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4