(4aR,8aR)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 563169
• Molecular Formular: C17H25N5O4S
• Molecular Mass: 395.4765
• Monoisotopic Mass: 395.16272531
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(c1c(c(ncc1)OC)C#N)C2)O)N(C)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C17H25N5O4S/c1-20(2)27(24,25)22-9-6-17(23)5-8-21(11-13(17)12-22)15-4-7-19-16(26-3)14(15)10-18/h4,7,13,23H,5-6,8-9,11-12H2,1-3H3/t13-,17-/m1/s1
• InChIKey: YGTGMEDARFANQW-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-7-(3-cyano-2-methoxypyridin-4-yl)-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38381
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.9895834
• LogD (pH = 7.4): -0.9875616
• Log P: -0.9875357
• Molar Refractivity: 101.4897 cm^3
• Polarizability: 39.430416 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -3.5
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 2