(4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 477045
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1([C@H]2[C@H](CN(Cc3cc4c(non4)cc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H25N5O2/c1-19-7-9-23-17-6-8-22(12-14(17)3-5-18(23)24)11-13-2-4-15-16(10-13)21-25-20-15/h2,4,10,14,17,19H,3,5-9,11-12H2,1H3/t14-,17+/m0/s1
• InChIKey: WESFRNUYNYIPLK-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2,1,3-benzoxadiazol-5-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): -5.6921043
• LogD (pH = 7.4): -2.9045668
• Log P: 0.42552716
• Molar Refractivity: 95.7643 cm^3
• Polarizability: 37.86896 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