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

• ChemBase ID: 521340
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1([C@H]2[C@H](CN(Cc3ncc[nH]3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H25N5O/c1-16-7-9-20-13-4-8-19(11-14-17-5-6-18-14)10-12(13)2-3-15(20)21/h5-6,12-13,16H,2-4,7-11H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: PQMKTYOLAINVHD-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7051067
• LogD (pH = 7.4): -3.3081424
• Log P: -0.9697991
• Molar Refractivity: 81.9693 cm^3
• Polarizability: 32.045517 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.37
• LOG S: -2.32
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5