(4aR,8aR)-7-(4-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 481829
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1nccc(C#N)c1)C2)O)N(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C16H23N5O3S/c1-19(2)25(23,24)21-8-5-16(22)4-7-20(11-14(16)12-21)15-9-13(10-17)3-6-18-15/h3,6,9,14,22H,4-5,7-8,11-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: YUBSWKWLURETOR-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-(4-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-7-(4-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-7-(4-cyanopyridin-2-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383666
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.8300569
• LogD (pH = 7.4): -0.8298669
• Log P: -0.82986444
• Molar Refractivity: 95.0265 cm^3
• Polarizability: 36.880245 Å^3
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.27
• LOG S: -2.35
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 1