2-[(3S,4R)-3-cyclopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 674625
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)NCc1ncccc1)C
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)NCc1ccccn1
• InChI: InChI=1S/C16H24N4O3S/c1-24(22,23)19-15-10-20(9-14(15)12-5-6-12)11-16(21)18-8-13-4-2-3-7-17-13/h2-4,7,12,14-15,19H,5-6,8-11H2,1H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: SCVAFLAMWXNJIL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-3-cyclopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[(3S,4R)-3-cyclopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• Synonyms: 2-{(3S*,4R*)-3-cyclopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-N-(2-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.446508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3271558
• LogD (pH = 7.4): -1.1904979
• Log P: -1.1145523
• Molar Refractivity: 90.0501 cm^3
• Polarizability: 36.31253 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -1.52
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6