(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(thiophen-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 861167
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3sccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H25N3O2S/c1-18-7-9-20-15-6-8-19(12-13(15)4-5-16(20)21)17(22)11-14-3-2-10-23-14/h2-3,10,13,15,18H,4-9,11-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BFERDWTZKONRGU-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(thiophen-2-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(thiophen-2-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(2-thienylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.85557
• LogD (pH = 7.4): -1.8042321
• Log P: 0.32514688
• Molar Refractivity: 90.9579 cm^3
• Polarizability: 35.423923 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.39
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5