N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase ID: 764983
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c(=O)cc1)C1CC1)C1CCCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H30N4O2/c25-19(10-8-15-9-11-20(26)23-22-15)21-18-13-24(12-17(18)14-6-7-14)16-4-2-1-3-5-16/h9,11,14,16-18H,1-8,10,12-13H2,(H,21,25)(H,23,26)/t17-,18+/m1/s1
• InChIKey: SEFPXPHABGILJL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• Synonyms: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.616947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9995737
• LogD (pH = 7.4): -1.0700253
• Log P: 1.0686069
• Molar Refractivity: 101.4133 cm^3
• Polarizability: 39.085453 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.01
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6