[(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 819575
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: [C@]12(CN(Cc3n[nH]c(c3)C(C)(C)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H30N4O/c1-16(2,3)15-9-13(19-20-15)10-21-8-5-14-17(11-21,12-22)6-4-7-18-14/h9,14,18,22H,4-8,10-12H2,1-3H3,(H,19,20)/t14-,17-/m1/s1
• InChIKey: HJDYZMTXJWNWIP-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.882563
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5227692
• LogD (pH = 7.4): -1.4152467
• Log P: 1.0710539
• Molar Refractivity: 89.8691 cm^3
• Polarizability: 35.049942 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -1.54
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 4