3-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]sulfonyl}-N-methylbenzamide

• ChemBase ID: 319776
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H23N3O4S/c1-17-15(20)12-3-2-4-14(9-12)24(22,23)19-8-6-16(21)5-7-18-10-13(16)11-19/h2-4,9,13,18,21H,5-8,10-11H2,1H3,(H,17,20)/t13-,16-/m0/s1
• InChIKey: AYTBBDAKLQDBBI-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4aS,8aS)-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]sulfonyl}-N-methylbenzamide
• IUPAC Traditional name: 3-[(4aS,8aS)-4a-hydroxy-octahydro-2,7-naphthyridin-2-ylsulfonyl]-N-methylbenzamide
• Synonyms: 3-{[(4aS*,8aS*)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]sulfonyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3269515
• LogD (pH = 7.4): -3.3190107
• Log P: -1.1393691
• Molar Refractivity: 90.9111 cm^3
• Polarizability: 35.75506 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.16
• LOG S: -3.22
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2