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

• ChemBase ID: 622769
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: N1(C(=O)C2(CC2)N)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(N)CC1
• InChI: InChI=1S/C15H26N4O2/c1-17-7-9-19-12-4-8-18(14(21)15(16)5-6-15)10-11(12)2-3-13(19)20/h11-12,17H,2-10,16H2,1H3/t11-,12+/m0/s1
• InChIKey: FQRXCFZSKKGNEZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.4136753
• LogD (pH = 7.4): -4.70227
• Log P: -1.6524925
• Molar Refractivity: 79.9568 cm^3
• Polarizability: 31.655527 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.41
• LOG S: -1.45
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4