(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-methanesulfonyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 330071
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-23(21,22)18-9-5-14-13(11-18)3-4-15(20)19(14)8-2-7-17-10-6-16-12-17/h6,10,12-14H,2-5,7-9,11H2,1H3/t13-,14+/m0/s1
• InChIKey: BQTSRENADXXOQT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-methanesulfonyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-methanesulfonyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(methylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.128582
• LogD (pH = 7.4): -1.6644106
• Log P: -1.5957454
• Molar Refractivity: 87.0286 cm^3
• Polarizability: 34.37238 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -3.01
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4