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

• ChemBase ID: 659070
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1([C@H]2[C@H](CN(c3c4c(ncc3)cccc4)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-21-11-13-24-18-9-12-23(14-15(18)6-7-20(24)25)19-8-10-22-17-5-3-2-4-16(17)19/h2-5,8,10,15,18,21H,6-7,9,11-14H2,1H3/t15-,18+/m0/s1
• InChIKey: XRQQRHPFMQQBGJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0974433
• LogD (pH = 7.4): -1.3827876
• Log P: 1.3998063
• Molar Refractivity: 99.4947 cm^3
• Polarizability: 39.632847 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.23
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4