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

• ChemBase ID: 374423
• Molecular Formular: C21H28FN5O2
• Molecular Mass: 401.4777232
• Monoisotopic Mass: 401.22270338
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C21H28FN5O2/c1-25(2)20(28)27-9-7-21(29)6-8-26(13-17(21)14-27)12-16-11-23-24-19(16)15-4-3-5-18(22)10-15/h3-5,10-11,17,29H,6-9,12-14H2,1-2H3,(H,23,24)/t17-,21-/m1/s1
• InChIKey: KFCMACKDMNSLLR-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.915638
• LogD (pH = 7.4): -0.15084696
• Log P: 0.8780389
• Molar Refractivity: 110.2314 cm^3
• Polarizability: 42.872135 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: 1.17
• LOG S: -3.13
• Polar Surface Area: 75.7 Å^2
• Rotatable Bonds: 3