(4aR,8aS)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 746661
• Molecular Formular: C20H30ClN3O4S
• Molecular Mass: 443.9879
• Monoisotopic Mass: 443.16455514
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C(Oc3c(cc(cc3)Cl)C)C)CCC2)CC1)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H30ClN3O4S/c1-14-12-17(21)7-8-19(14)28-15(2)20(25)24-10-5-6-16-13-23(11-9-18(16)24)29(26,27)22(3)4/h7-8,12,15-16,18H,5-6,9-11,13H2,1-4H3/t15?,16-,18+/m1/s1
• InChIKey: IEIRXLGEODXSCP-IDCZIQLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-1-[2-(4-chloro-2-methylphenoxy)propanoyl]-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.7385 cm^3
• Polarizability: 45.219524 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.256525
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8105927
• LogD (pH = 7.4): 1.810594
• Log P: 1.8105941

供应商提供(Chembridge)

• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: 2.95
• LOG S: -4.61