(4aS,8aR)-1-(2-aminoethyl)-6-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 598082
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cn(cc3)C)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-19-7-4-13(11-19)10-17(23)20-8-5-15-14(12-20)2-3-16(22)21(15)9-6-18/h4,7,11,14-15H,2-3,5-6,8-10,12,18H2,1H3/t14-,15+/m0/s1
• InChIKey: TVMJTVVFDMGKBU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6569517
• LogD (pH = 7.4): -2.4570177
• Log P: -0.7167547
• Molar Refractivity: 88.9489 cm^3
• Polarizability: 34.387135 Å^3
• Polar Surface Area: 71.57 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: -0.05
• LOG S: -2.79
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 4