(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 482746
• Molecular Formular: C18H30N4O3S
• Molecular Mass: 382.5208
• Monoisotopic Mass: 382.20386184
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCCc1cnccc1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CCCc1cccnc1)O)C
• InChI: InChI=1S/C18H30N4O3S/c1-20(2)26(24,25)22-12-8-18(23)7-11-21(14-17(18)15-22)10-4-6-16-5-3-9-19-13-16/h3,5,9,13,17,23H,4,6-8,10-12,14-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RJOZQAYDZZWTMR-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propyl]-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(pyridin-3-yl)propyl]-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(3-pyridin-3-ylpropyl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385227
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.633885
• LogD (pH = 7.4): -1.7146196
• Log P: -0.71383536
• Molar Refractivity: 102.4615 cm^3
• Polarizability: 40.834736 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.9
• LOG S: -0.22
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4