(4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 414880
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: C(=O)(N1C[C@H]2[C@@](CC1)(CCN(C2)c1nccnc1)O)NC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)c1cnccn1)O)NC1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(22-16-4-2-1-3-5-16)24-11-7-19(26)6-10-23(13-15(19)14-24)17-12-20-8-9-21-17/h8-9,12,15-16,26H,1-7,10-11,13-14H2,(H,22,25)/t15-,19-/m0/s1
• InChIKey: MCVRWZDVMYPWPF-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrazin-2-yl)-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aS,8aS)-N-cyclohexyl-4a-hydroxy-7-(pyrazin-2-yl)-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aS*,8aS*)-N-cyclohexyl-4a-hydroxy-7-pyrazin-2-yloctahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267505
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29931778
• LogD (pH = 7.4): 0.29942998
• Log P: 0.29943147
• Molar Refractivity: 99.5665 cm^3
• Polarizability: 38.100807 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.31
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2