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

• ChemBase ID: 602270
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)7-9-24-16-5-4-15(19(24)26)11-23(12-16)20(27)17-10-21-18-6-8-22-25(18)14(17)3/h6-8,10,15-16H,4-5,9,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: XIRSJPXPUDEZGN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2694036
• LogD (pH = 7.4): 1.2694417
• Log P: 1.2694422
• Molar Refractivity: 114.458 cm^3
• Polarizability: 38.61661 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -3.02
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3