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

• ChemBase ID: 450891
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: N1([C@H]2[C@H](CN(Cc3nc[nH]c3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c[nH]cn1
• InChI: InChI=1S/C15H25N5O/c1-16-5-7-20-14-4-6-19(10-13-8-17-11-18-13)9-12(14)2-3-15(20)21/h8,11-12,14,16H,2-7,9-10H2,1H3,(H,17,18)/t12-,14+/m0/s1
• InChIKey: RTETVLMEJXDYJG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.1382823
• LogD (pH = 7.4): -3.543205
• Log P: -0.9614937
• Molar Refractivity: 82.1201 cm^3
• Polarizability: 32.044727 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: -0.87
• LOG S: -1.89
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5