(4aS,8aR)-6-(1-benzofuran-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 519902
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C20H25N3O3/c1-21-8-10-23-17-6-9-22(13-16(17)3-5-19(23)24)20(25)15-2-4-18-14(12-15)7-11-26-18/h2,4,7,11-12,16-17,21H,3,5-6,8-10,13H2,1H3/t16-,17+/m0/s1
• InChIKey: ZXCCDHJKCHUCLP-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-benzofuran-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1-benzofuran-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1-benzofuran-5-ylcarbonyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5894938
• LogD (pH = 7.4): -1.5381556
• Log P: 0.59122354
• Molar Refractivity: 98.8577 cm^3
• Polarizability: 39.070827 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.34
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4