5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 840805
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1c[nH]c(=O)c(c1C)C#N
• InChI: InChI=1S/C19H26N4O3/c1-13-16(7-20)18(25)21-8-17(13)19(26)23-10-14(15(11-23)12-24)9-22-5-3-2-4-6-22/h8,14-15,24H,2-6,9-12H2,1H3,(H,21,25)/t14-,15-/m1/s1
• InChIKey: QXFNRGRZSCUCKS-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(1-piperidinylmethyl)-1-pyrrolidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0034423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6897936
• LogD (pH = 7.4): -2.3912785
• Log P: -2.269944
• Molar Refractivity: 99.0085 cm^3
• Polarizability: 37.490444 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.98
• LOG S: -2.55
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4