[(4aS,8aR)-1-(6-aminopyridine-3-carbonyl)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 401296
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2[C@](CN(Cc3cscc3)CC2)(CO)CCC1
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1cscc1)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C20H26N4O2S/c21-18-3-2-16(10-22-18)19(26)24-7-1-6-20(14-25)13-23(8-4-17(20)24)11-15-5-9-27-12-15/h2-3,5,9-10,12,17,25H,1,4,6-8,11,13-14H2,(H2,21,22)/t17-,20-/m1/s1
• InChIKey: WJZQLBKAFKYPKQ-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-1-(6-aminopyridine-3-carbonyl)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-1-(6-aminopyridine-3-carbonyl)-6-(thiophen-3-ylmethyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-1-[(6-amino-3-pyridinyl)carbonyl]-6-(3-thienylmethyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0227785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8202868
• LogD (pH = 7.4): 0.11946882
• Log P: 1.0127584
• Molar Refractivity: 108.3597 cm^3
• Polarizability: 40.76629 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.83
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4