(4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 474849
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCN)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O2/c1-15-2-5-17(6-3-15)21(9-10-21)20(26)23-12-8-18-16(14-23)4-7-19(25)24(18)13-11-22/h2-3,5-6,16,18H,4,7-14,22H2,1H3/t16-,18+/m0/s1
• InChIKey: UNFSCGWJUJPJJU-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-{[1-(4-methylphenyl)cyclopropyl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8118159
• LogD (pH = 7.4): -0.61188173
• Log P: 1.1283811
• Molar Refractivity: 101.6079 cm^3
• Polarizability: 39.628185 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4