(4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 417159
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1n[nH]c(c1)C(C)(C)C)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1n[nH]c(c1)C(C)(C)C)O)N(C)C
• InChI: InChI=1S/C19H33N5O2/c1-18(2,3)16-10-15(20-21-16)13-23-8-6-19(26)7-9-24(12-14(19)11-23)17(25)22(4)5/h10,14,26H,6-9,11-13H2,1-5H3,(H,20,21)/t14-,19-/m1/s1
• InChIKey: XDJZGERZTUTNBH-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.242373
• LogD (pH = 7.4): 0.10857912
• Log P: 0.24879053
• Molar Refractivity: 103.272 cm^3
• Polarizability: 39.562046 Å^3
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.65
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3