(4aR,8aR)-2-methanesulfonyl-7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 327582
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cn(nc1)CC=C)O)C
• Canonical SMILES: C=CCn1ncc(c1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H26N4O3S/c1-3-6-19-11-14(9-17-19)10-18-7-4-16(21)5-8-20(24(2,22)23)13-15(16)12-18/h3,9,11,15,21H,1,4-8,10,12-13H2,2H3/t15-,16-/m1/s1
• InChIKey: MBLQYOVMOFJRRH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(1-allyl-1H-pyrazol-4-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.875479
• LogD (pH = 7.4): -1.3226057
• Log P: -1.0615807
• Molar Refractivity: 104.7604 cm^3
• Polarizability: 36.86511 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -1.71
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4