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

• ChemBase ID: 794807
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)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)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c1-20-7-9-22-15-6-8-21(11-14(15)3-5-18(22)23)19(24)13-2-4-16-17(10-13)26-12-25-16/h2,4,10,14-15,20H,3,5-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: FBWPUUGLSRZHOO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1,3-benzodioxol-5-ylcarbonyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1253836
• LogD (pH = 7.4): -2.0740454
• Log P: 0.0553336
• Molar Refractivity: 95.7835 cm^3
• Polarizability: 37.196537 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.79
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4