(4aS,8aS)-2-(4-chloro-2-methylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 497130
• Molecular Formular: C15H21ClN2O3S
• Molecular Mass: 344.85684
• Monoisotopic Mass: 344.09614122
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@](CC1)(CCNC2)O)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)S(=O)(=O)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C15H21ClN2O3S/c1-11-8-13(16)2-3-14(11)22(20,21)18-7-5-15(19)4-6-17-9-12(15)10-18/h2-3,8,12,17,19H,4-7,9-10H2,1H3/t12-,15-/m0/s1
• InChIKey: YEDSPCBCEHGKOY-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-chloro-2-methylbenzenesulfonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-chloro-2-methylbenzenesulfonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(4-chloro-2-methylphenyl)sulfonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.283802
• LogD (pH = 7.4): -1.2758626
• Log P: 0.9037806
• Molar Refractivity: 86.782 cm^3
• Polarizability: 34.712284 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.79
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1