(4aR,8aS)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide

• ChemBase ID: 726115
• Molecular Formular: C19H28ClN3O4S
• Molecular Mass: 429.96132
• Monoisotopic Mass: 429.14890507
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H](N(C(=O)C(Oc3cc(Cl)ccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H28ClN3O4S/c1-14(27-17-8-4-7-16(20)12-17)19(24)23-10-5-6-15-13-22(11-9-18(15)23)28(25,26)21(2)3/h4,7-8,12,14-15,18H,5-6,9-11,13H2,1-3H3/t14?,15-,18+/m1/s1
• InChIKey: YLZRLMQMCTYGEF-MLMRRJNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyl-decahydro-1,6-naphthyridine-6-sulfonamide
• IUPAC Traditional name: (4aR,8aS)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyl-octahydro-1,6-naphthyridine-6-sulfonamide
• Synonyms: (4aR*,8aS*)-1-[2-(3-chlorophenoxy)propanoyl]-N,N-dimethyloctahydro-1,6-naphthyridine-6(2H)-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.256966
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2971714
• LogD (pH = 7.4): 1.2971727
• Log P: 1.2971727
• Molar Refractivity: 108.6973 cm^3
• Polarizability: 43.469322 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -3.75
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3