1-[(4aS,8aR)-6-acetyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 407926
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(C(=O)N1[C@H]2[C@](CN(C(=O)C)CC2)(CO)CCC1)c1n(ccc1)C
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)C)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H25N3O4/c1-13(23)20-10-6-15-18(11-20,12-22)7-4-9-21(15)17(25)16(24)14-5-3-8-19(14)2/h3,5,8,15,22H,4,6-7,9-12H2,1-2H3/t15-,18-/m1/s1
• InChIKey: HIANCLORDHJYGQ-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aR)-6-acetyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(4aS,8aR)-6-acetyl-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-[(4aS*,8aR*)-6-acetyl-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-1(2H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7299017
• LogD (pH = 7.4): -0.7299015
• Log P: -0.7299015
• Molar Refractivity: 92.53 cm^3
• Polarizability: 35.429737 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.45
• LOG S: -1.8
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3