(4aS,8aR)-1-(2-aminoethyl)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 334053
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H29N3O2/c1-14-3-5-19-17(11-14)15(2)20(26-19)13-23-9-7-18-16(12-23)4-6-21(25)24(18)10-8-22/h3,5,11,16,18H,4,6-10,12-13,22H2,1-2H3/t16-,18+/m0/s1
• InChIKey: WPEDEUMXVGDCTF-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.8295594
• Log P: 1.7488914
• Molar Refractivity: 103.7139 cm^3
• Polarizability: 41.304073 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.495368

供应商提供(Chembridge)

• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1