2-[(4aS,8aR)-4a-(hydroxymethyl)-6-[(3-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-1-yl]acetamide

• ChemBase ID: 775247
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: [C@@]12([C@H](N(CC(=O)N)CCC2)CCN(C1)Cc1c(ccs1)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1sccc1C)CC(=O)N
• InChI: InChI=1S/C17H27N3O2S/c1-13-4-8-23-14(13)9-19-7-3-15-17(11-19,12-21)5-2-6-20(15)10-16(18)22/h4,8,15,21H,2-3,5-7,9-12H2,1H3,(H2,18,22)/t15-,17-/m1/s1
• InChIKey: PUSXVOSTQIVBAX-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-4a-(hydroxymethyl)-6-[(3-methylthiophen-2-yl)methyl]-decahydro-1,6-naphthyridin-1-yl]acetamide
• IUPAC Traditional name: 2-[(4aS,8aR)-4a-(hydroxymethyl)-6-[(3-methylthiophen-2-yl)methyl]-hexahydro-2H-1,6-naphthyridin-1-yl]acetamide
• Synonyms: 2-[(4aS*,8aR*)-4a-(hydroxymethyl)-6-[(3-methyl-2-thienyl)methyl]octahydro-1,6-naphthyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9857326
• LogD (pH = 7.4): -0.34072006
• Log P: 0.70073193
• Molar Refractivity: 93.2931 cm^3
• Polarizability: 36.268047 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.28
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5