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

• ChemBase ID: 720643
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3cncc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C16H25N5O2/c1-17-5-9-21-14-4-7-20(10-13(14)2-3-15(21)22)16(23)11-19-8-6-18-12-19/h6,8,12-14,17H,2-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: CSEDQKIBZAIIGK-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.346821
• LogD (pH = 7.4): -3.8310492
• Log P: -1.6422935
• Molar Refractivity: 86.6965 cm^3
• Polarizability: 33.594425 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.8
• LOG S: -2.16