(4aR,8aS)-1-(cyclohexylmethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 648436
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@@H]2[C@@H](N(C(=O)CC2)CC2CCCCC2)CC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C22H29N5O2/c28-21-8-7-17-15-25(22(29)18-13-20-23-10-4-11-27(20)24-18)12-9-19(17)26(21)14-16-5-2-1-3-6-16/h4,10-11,13,16-17,19H,1-3,5-9,12,14-15H2/t17-,19+/m1/s1
• InChIKey: LRUBKXRNSISXDZ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(cyclohexylmethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(cyclohexylmethyl)-6-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9763628
• LogD (pH = 7.4): 1.9763639
• Log P: 1.9763639
• Molar Refractivity: 120.3808 cm^3
• Polarizability: 41.89554 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: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -3.43
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 3