(4aR,8aR)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 509965
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CCn1c(ncc1)CC)C2)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H31N5O3/c1-4-16-20-8-12-22(16)9-5-17(25)23-10-6-19(27)7-11-24(14-15(19)13-23)18(26)21(2)3/h8,12,15,27H,4-7,9-11,13-14H2,1-3H3/t15-,19-/m1/s1
• InChIKey: ZSPWZJYXICESOS-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-7-[3-(2-ethylimidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2530627
• LogD (pH = 7.4): -1.4560474
• Log P: -1.2591074
• Molar Refractivity: 102.3394 cm^3
• Polarizability: 39.29366 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.21
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4