1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 712695
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H31N3O3/c1-16-6-5-7-20(26)23(16)11-8-19(25)22-13-17(18(14-22)15-24)12-21-9-3-2-4-10-21/h5-7,17-18,24H,2-4,8-15H2,1H3/t17-,18-/m1/s1
• InChIKey: HXLPXZPBRUGNAX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.630185
• LogD (pH = 7.4): -2.2162843
• Log P: -0.29737175
• Molar Refractivity: 105.1735 cm^3
• Polarizability: 39.46532 Å^3
• Polar Surface Area: 64.09 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: 0.44
• LOG S: -2.21
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 6