(4aS,8aR)-1-(2-aminoethyl)-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 827303
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)c2cc3c(OCCO3)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)OCCO2
• InChI: InChI=1S/C19H25N3O4/c20-6-8-22-15-5-7-21(12-14(15)2-4-18(22)23)19(24)13-1-3-16-17(11-13)26-10-9-25-16/h1,3,11,14-15H,2,4-10,12,20H2/t14-,15+/m0/s1
• InChIKey: MDFJTGFJQYFMPO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4275448
• LogD (pH = 7.4): -2.2276106
• Log P: -0.48734775
• Molar Refractivity: 96.1994 cm^3
• Polarizability: 37.19904 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: 0.88
• LOG S: -2.57
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 3