(4aS,8aS)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-7-(pyridin-4-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 696762
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]2[C@@](CC1)(CCN(C2)c1ccncc1)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)c1ccncc1)O
• InChI: InChI=1S/C20H29N3O3/c1-26-15-19(5-2-6-19)18(24)23-12-8-20(25)7-11-22(13-16(20)14-23)17-3-9-21-10-4-17/h3-4,9-10,16,25H,2,5-8,11-15H2,1H3/t16-,20-/m0/s1
• InChIKey: QTXOOMMGDXFJJH-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-7-(pyridin-4-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-7-(pyridin-4-yl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-7-pyridin-4-yloctahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.36
• Polar Surface Area: 65.9 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.3871975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.60704887
• LogD (pH = 7.4): -0.46365002
• Log P: 0.37597984
• Molar Refractivity: 99.8494 cm^3
• Polarizability: 38.53689 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4