1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 669059
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(=O)CSc2ncccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CSc1ccccn1
• InChI: InChI=1S/C15H23N3O2S/c1-17(2)7-12-8-18(9-13(12)10-19)15(20)11-21-14-5-3-4-6-16-14/h3-6,12-13,19H,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CTBSKYBINQNWSO-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(pyridin-2-ylthio)acetyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4567404
• LogD (pH = 7.4): -1.9711946
• Log P: -0.16044714
• Molar Refractivity: 86.6921 cm^3
• Polarizability: 33.53566 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.66
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6