2-[(3S,4R)-3-(propan-2-yl)-4-(propane-1-sulfonamido)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 828988
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]([C@@H](NS(=O)(=O)CCC)C1)C(C)C
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ncccc1C(=O)N
• InChI: InChI=1S/C16H26N4O3S/c1-4-8-24(22,23)19-14-10-20(9-13(14)11(2)3)16-12(15(17)21)6-5-7-18-16/h5-7,11,13-14,19H,4,8-10H2,1-3H3,(H2,17,21)/t13-,14+/m1/s1
• InChIKey: KBHJKLOPLOAZLM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-(propan-2-yl)-4-(propane-1-sulfonamido)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3S,4R)-3-isopropyl-4-(propane-1-sulfonamido)pyrrolidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-{(3S*,4R*)-3-isopropyl-4-[(propylsulfonyl)amino]-1-pyrrolidinyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8718485
• LogD (pH = 7.4): 1.0135916
• Log P: 1.0162494
• Molar Refractivity: 94.2452 cm^3
• Polarizability: 36.45047 Å^3
• Polar Surface Area: 105.39 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: 1.12
• LOG S: -2.74
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 6