(4aS,8aR)-1-(2-aminoethyl)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 848227
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H25N3O4/c20-6-8-22-15-5-7-21(11-14(15)2-4-18(22)23)19(24)10-13-1-3-16-17(9-13)26-12-25-16/h1,3,9,14-15H,2,4-8,10-12,20H2/t14-,15+/m0/s1
• InChIKey: YFOXHOWZJQISJA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(1,3-benzodioxol-5-ylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3372784
• LogD (pH = 7.4): -2.1373444
• Log P: -0.3970814
• Molar Refractivity: 95.0603 cm^3
• Polarizability: 37.40631 Å^3
• Polar Surface Area: 85.1 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: 0.82
• LOG S: -2.52
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 4