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

• ChemBase ID: 449144
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-15-17-5-2-3-6-19(17)26-20(15)14-23-12-9-18-16(13-23)7-8-21(25)24(18)11-4-10-22/h2-3,5-6,16,18H,4,7-14,22H2,1H3/t16-,18+/m0/s1
• InChIKey: ARTPSMILLVBCOH-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0096197
• LogD (pH = 7.4): -2.8073578
• Log P: 1.2954297
• Molar Refractivity: 103.5381 cm^3
• Polarizability: 41.384354 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.84
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5