(4aS,8aR)-6-(4-ethoxybenzoyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 845060
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccc(cc3)OCC)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C20H29N3O3/c1-3-26-17-7-4-15(5-8-17)20(25)22-12-10-18-16(14-22)6-9-19(24)23(18)13-11-21-2/h4-5,7-8,16,18,21H,3,6,9-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: UWDFFAJRFAXVQS-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(4-ethoxybenzoyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(4-ethoxybenzoyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(4-ethoxybenzoyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5494804
• LogD (pH = 7.4): -1.4981422
• Log P: 0.6312368
• Molar Refractivity: 101.2284 cm^3
• Polarizability: 39.05863 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.25
• LOG S: -2.89
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6