(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 726286
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n(ccc3)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C19H25N5O2/c1-22-8-2-3-17(22)19(26)23-9-7-16-14(12-23)4-5-18(25)24(16)10-6-15-11-20-13-21-15/h2-3,8,11,13-14,16H,4-7,9-10,12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: STOVQNCKUZGSPA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methyl-1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(1-methylpyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8444666
• LogD (pH = 7.4): -0.107452855
• Log P: -0.055447433
• Molar Refractivity: 98.5698 cm^3
• Polarizability: 37.23389 Å^3
• Polar Surface Area: 74.23 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: -1.03
• LOG S: -2.22
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4