(4aR,8aR)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 624394
• Molecular Formular: C17H25N5O4S
• Molecular Mass: 395.4765
• Monoisotopic Mass: 395.16272531
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c3c(non3)ccc1)C2)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cccc2c1non2)O)C
• InChI: InChI=1S/C17H25N5O4S/c1-20(2)27(24,25)22-9-7-17(23)6-8-21(11-14(17)12-22)10-13-4-3-5-15-16(13)19-26-18-15/h3-5,14,23H,6-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: UBQPKJXHLZDICI-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385192
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.1971796
• LogD (pH = 7.4): -1.4572917
• Log P: -0.8793701
• Molar Refractivity: 101.3392 cm^3
• Polarizability: 40.78907 Å^3
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.01
• LOG S: -1.52
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 2