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

• ChemBase ID: 641495
• Molecular Formular: C30H30N2O4
• Molecular Mass: 482.5702
• Monoisotopic Mass: 482.22055745
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc4c(OCO4)cc3)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC(c1ccccc1)c1ccccc1)CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N2O4/c33-29-14-12-24-18-31(30(34)23-11-13-27-28(17-23)36-20-35-27)16-15-26(24)32(29)19-25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,13,17,24-26H,12,14-16,18-20H2/t24-,26+/m1/s1
• InChIKey: VZHBBFDEPFKKCR-RSXGOPAZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9316478
• LogD (pH = 7.4): 3.931648
• Log P: 3.931648
• Molar Refractivity: 136.9933 cm^3
• Polarizability: 52.974586 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.64
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5