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

• ChemBase ID: 729454
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: N1(c2c(C(=O)N(C)C)cccn2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C16H26N4O3S/c1-5-7-12-10-20(11-14(12)18-24(4,22)23)15-13(8-6-9-17-15)16(21)19(2)3/h6,8-9,12,14,18H,5,7,10-11H2,1-4H3/t12-,14-/m1/s1
• InChIKey: RCVAVPRAEAWWIW-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3S,4R)-3-methanesulfonamido-4-propylpyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: N,N-dimethyl-2-{(3S*,4R*)-3-[(methylsulfonyl)amino]-4-propyl-1-pyrrolidinyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.486556
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45096812
• LogD (pH = 7.4): 0.5872387
• Log P: 0.58963156
• Molar Refractivity: 94.6946 cm^3
• Polarizability: 36.45012 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.38
• LOG S: -2.77
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5