(4aS,8aR)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 369584
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1([C@H]2[C@H](CN(Cc3c4c(non4)ccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C18H25N5O2/c1-19-8-10-23-16-7-9-22(11-13(16)5-6-17(23)24)12-14-3-2-4-15-18(14)21-25-20-15/h2-4,13,16,19H,5-12H2,1H3/t13-,16+/m0/s1
• InChIKey: BMDZTLIKEQZBJL-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.8546047
• LogD (pH = 7.4): -3.1347964
• Log P: 0.42552716
• Molar Refractivity: 95.7643 cm^3
• Polarizability: 37.87006 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -2.54
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5