(4aS,8aR)-1-(2-aminoethyl)-6-(2H-1,3-benzodioxole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 411926
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O4/c19-6-8-21-14-5-7-20(10-13(14)2-4-17(21)22)18(23)12-1-3-15-16(9-12)25-11-24-15/h1,3,9,13-14H,2,4-8,10-11,19H2/t13-,14+/m0/s1
• InChIKey: XXGBMAMQENBXNA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3174438
• LogD (pH = 7.4): -2.1175096
• Log P: -0.3772468
• Molar Refractivity: 91.0089 cm^3
• Polarizability: 35.363087 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.63
• LOG S: -2.49
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 3