2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase ID: 459919
• Molecular Formular: C19H29N3O4S
• Molecular Mass: 395.51626
• Monoisotopic Mass: 395.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CC(=O)NCc1c(C)cccc1)O)C
• Canonical SMILES: O=C(CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O)NCc1ccccc1C
• InChI: InChI=1S/C19H29N3O4S/c1-15-5-3-4-6-16(15)11-20-18(23)14-21-9-7-19(24)8-10-22(27(2,25)26)13-17(19)12-21/h3-6,17,24H,7-14H2,1-2H3,(H,20,23)/t17-,19-/m1/s1
• InChIKey: YKMMEGKKJWSASY-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]-N-[(2-methylphenyl)methyl]acetamide
• Synonyms: 2-[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]-N-(2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9662771
• LogD (pH = 7.4): -0.879795
• Log P: -0.8125524
• Molar Refractivity: 104.539 cm^3
• Polarizability: 41.427483 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.7
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4