(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyridine-3-sulfonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 779980
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)c1cnccc1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H24N4O3S/c1-17-8-10-20-15-6-9-19(12-13(15)4-5-16(20)21)24(22,23)14-3-2-7-18-11-14/h2-3,7,11,13,15,17H,4-6,8-10,12H2,1H3/t13-,15+/m0/s1
• InChIKey: VJOXWRWBMAVNTK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyridine-3-sulfonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyridine-3-sulfonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(pyridin-3-ylsulfonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2109137
• LogD (pH = 7.4): -3.1595612
• Log P: -1.0301818
• Molar Refractivity: 90.9392 cm^3
• Polarizability: 36.28124 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.27
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4