(4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase ID: 753883
• Molecular Formular: C19H28FN3O3S
• Molecular Mass: 397.5073232
• Monoisotopic Mass: 397.18354099
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)C/C=C/c1ccc(F)cc1)O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C19H28FN3O3S/c1-21(2)27(25,26)23-13-10-19(24)9-12-22(14-17(19)15-23)11-3-4-16-5-7-18(20)8-6-16/h3-8,17,24H,9-15H2,1-2H3/b4-3+/t17-,19-/m1/s1
• InChIKey: LBTHZSRKBITBCP-JFZXIXNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC Traditional name: (4aR,8aR)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• Synonyms: (4aR*,8aR*)-7-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4453746
• LogD (pH = 7.4): 0.18224637
• Log P: 0.52322483
• Molar Refractivity: 105.7974 cm^3
• Polarizability: 41.309624 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -2.6
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3