1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase ID: 467742
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H25N3O2/c1-13-9-20(12-17(13,22)14-6-7-14)16(21)11-19(2)10-15-5-3-4-8-18-15/h3-5,8,13-14,22H,6-7,9-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: DNHAPAUYYHSLKJ-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20982341
• LogD (pH = 7.4): 0.32493085
• Log P: 0.33860427
• Molar Refractivity: 84.7287 cm^3
• Polarizability: 33.422928 Å^3
• Polar Surface Area: 56.67 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: 0.57
• LOG S: -0.6
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5