(1S,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 534916
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-8-23-14-7-6-13(16(23)24)10-22(11-14)17(25)15-9-19-18(21(3)4)20-12(15)2/h9,13-14H,5-8,10-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: KXMUDCCZTWLULA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9019587
• LogD (pH = 7.4): 0.90291584
• Log P: 0.90292805
• Molar Refractivity: 97.3775 cm^3
• Polarizability: 36.161255 Å^3
• Polar Surface Area: 69.64 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: 1.06
• LOG S: -2.62
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4