(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 679887
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)c1ccccc1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C22H29N5O2/c1-25(2)21(28)27-11-9-22(29)8-10-26(15-19(22)16-27)14-17-12-23-20(24-13-17)18-6-4-3-5-7-18/h3-7,12-13,19,29H,8-11,14-16H2,1-2H3/t19-,22-/m1/s1
• InChIKey: DAHPEEKADVUUCN-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(2-phenylpyrimidin-5-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5005985
• LogD (pH = 7.4): 0.24946252
• Log P: 0.8359513
• Molar Refractivity: 123.6388 cm^3
• Polarizability: 43.941418 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -3.14
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3