3-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 684737
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCn3c(ncc3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-22-8-10-23(15)9-6-19(26)25-13-16-4-5-18(25)14-24(12-16)20(27)17-3-2-7-21-11-17/h2-3,7-8,10-11,16,18H,4-6,9,12-14H2,1H3/t16-,18+/m0/s1
• InChIKey: DDEJWQORMLRPCC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1798843
• LogD (pH = 7.4): -0.4062527
• Log P: -0.16247576
• Molar Refractivity: 101.4061 cm^3
• Polarizability: 38.623657 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.67
• LOG S: -2.62
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4