(4aS,8aR)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 756574
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C20H29N3O3/c1-13(2)11-23-16-9-10-22(12-14(16)7-8-18(23)24)20(25)19-15-5-3-4-6-17(15)26-21-19/h13-14,16H,3-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: YSSYIKAGFLOBFZ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0075495
• LogD (pH = 7.4): 2.0075502
• Log P: 2.0075502
• Molar Refractivity: 99.6201 cm^3
• Polarizability: 37.52507 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -3.09
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3