2-[(3R,4S)-3-(3-hydroxypropanamido)-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 464139
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]([C@H](C1)CCC)NC(=O)CCO
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCO)c1ncccc1C(=O)NC
• InChI: InChI=1S/C17H26N4O3/c1-3-5-12-10-21(11-14(12)20-15(23)7-9-22)16-13(17(24)18-2)6-4-8-19-16/h4,6,8,12,14,22H,3,5,7,9-11H2,1-2H3,(H,18,24)(H,20,23)/t12-,14-/m0/s1
• InChIKey: CJLNZRXAFRFWRG-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-(3-hydroxypropanamido)-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3R,4S)-3-(3-hydroxypropanamido)-4-propylpyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-{(3R*,4S*)-3-[(3-hydroxypropanoyl)amino]-4-propyl-1-pyrrolidinyl}-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07064
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14907591
• LogD (pH = 7.4): 0.2885517
• Log P: 0.2906814
• Molar Refractivity: 92.5985 cm^3
• Polarizability: 34.79867 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.2
• LOG S: -3.12
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7