(1R,2S,9R)-11-(2-methyl-5-propylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 670805
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1)C
• InChI: InChI=1S/C19H28N4O/c1-3-5-15-9-20-13(2)21-19(15)22-10-14-8-16(12-22)17-6-4-7-18(24)23(17)11-14/h9,14,16-17H,3-8,10-12H2,1-2H3/t14?,16?,17-/m0/s1
• InChIKey: BUMKWXBJEOECQC-PREGVCBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(2-methyl-5-propylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(2-methyl-5-propylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (5R,11aS)-3-(2-methyl-5-propylpyrimidin-4-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0918255
• LogD (pH = 7.4): 2.72527
• Log P: 2.7446887
• Molar Refractivity: 95.9802 cm^3
• Polarizability: 36.167206 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.09
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3