(1S,5R)-6-(2-methoxyethyl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 849232
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H23N5O3/c1-12-15(9-19-16-5-6-20-23(12)16)18(25)21-10-13-3-4-14(11-21)22(17(13)24)7-8-26-2/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MWBAYPADKDIHME-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -2.6

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13881788
• LogD (pH = 7.4): -0.13877988
• Log P: -0.13877939
• Molar Refractivity: 106.3833 cm^3
• Polarizability: 35.918976 Å^3
• Polar Surface Area: 80.04 Å^2