5-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 825132
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-10-4-14(20)13(5-16-10)15(21)18-7-11(6-17(2)3)12(8-18)9-19/h4-5,11-12,19H,6-9H2,1-3H3,(H,16,20)/t11-,12-/m1/s1
• InChIKey: ZGMYHJYBJUYEII-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• Synonyms: 5-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1334596
• LogD (pH = 7.4): -2.3856525
• Log P: -1.2422771
• Molar Refractivity: 82.9962 cm^3
• Polarizability: 31.000254 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.34
• LOG S: -0.65
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4