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

• ChemBase ID: 789702
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C[C@](C(C1)(C)C)(C1CC1)O
• Canonical SMILES: CN(CC(=O)N1C[C@@](C(C1)(C)C)(O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c1-17(2)12-21(13-18(17,23)15-6-7-15)16(22)11-20(3)10-14-5-4-8-19-9-14/h4-5,8-9,15,23H,6-7,10-13H2,1-3H3/t18-/m1/s1
• InChIKey: UVUWHGBZOFGNRW-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7758
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5079451
• LogD (pH = 7.4): 0.664492
• Log P: 0.74948394
• Molar Refractivity: 89.5938 cm^3
• Polarizability: 35.262688 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: 1.12
• LOG S: -1.17
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5