(4aR,8aR)-7-[(3,4-dimethylphenyl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 712202
• Molecular Formular: C19H31N3O3S
• Molecular Mass: 381.53274
• Monoisotopic Mass: 381.20861287
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(c(cc1)C)C)O)N(C)C
• Canonical SMILES: Cc1ccc(cc1C)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C19H31N3O3S/c1-15-5-6-17(11-16(15)2)12-21-9-7-19(23)8-10-22(14-18(19)13-21)26(24,25)20(3)4/h5-6,11,18,23H,7-10,12-14H2,1-4H3/t18-,19-/m1/s1
• InChIKey: JLJRLINHXXHZQG-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.767363
• LogD (pH = 7.4): 0.0049022906
• Log P: 0.79744995
• Molar Refractivity: 105.3448 cm^3
• Polarizability: 41.639606 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -1.35
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2