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

• ChemBase ID: 577767
• Molecular Formular: C15H28N4O3S
• Molecular Mass: 344.47282
• Monoisotopic Mass: 344.18821178
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1)N1CCCC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H28N4O3S/c1-16-7-11-19-14-6-10-18(12-13(14)4-5-15(19)20)23(21,22)17-8-2-3-9-17/h13-14,16H,2-12H2,1H3/t13-,14+/m0/s1
• InChIKey: CVVMERGDIZIBSC-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.710658
• LogD (pH = 7.4): -3.6593194
• Log P: -1.5299402
• Molar Refractivity: 89.0562 cm^3
• Polarizability: 35.78818 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.48
• LOG S: -1.76
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3