(1S,3R)-N-cyclohexyl-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamido]cyclopentane-1-carboxamide

• ChemBase ID: 636065
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: N1=C(CCC(=O)N[C@H]2C[C@@H](C(=O)NC3CCCCC3)CC2)CCC(=O)N1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](C1)C(=O)NC1CCCCC1)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C19H30N4O3/c24-17(10-8-15-9-11-18(25)23-22-15)20-16-7-6-13(12-16)19(26)21-14-4-2-1-3-5-14/h13-14,16H,1-12H2,(H,20,24)(H,21,26)(H,23,25)/t13-,16+/m0/s1
• InChIKey: UDELSCPTUWGOMG-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-cyclohexyl-3-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-cyclohexyl-3-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-cyclohexyl-3-{[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]amino}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.61269355
• LogD (pH = 7.4): 0.6127337
• Log P: 0.61274695
• Molar Refractivity: 97.3658 cm^3
• Polarizability: 37.931522 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.19
• LOG S: -2.14
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6