1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 448614
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)CCc2cnccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-15-19(23-14-22-15)13-24-10-17-4-6-18(12-24)25(11-17)20(26)7-5-16-3-2-8-21-9-16/h2-3,8-9,14,17-18H,4-7,10-13H2,1H3,(H,22,23)/t17-,18+/m0/s1
• InChIKey: VAKMZCJRWJATET-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[3-(3-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7886858
• LogD (pH = 7.4): 0.0742274
• Log P: 0.55288
• Molar Refractivity: 101.3332 cm^3
• Polarizability: 39.13387 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -1.09
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5