5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 765846
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H27N5O2/c1-22-5-2-6-23(8-7-22)11-16-12-24(13-17(16)14-25)19(26)15-3-4-18(9-20)21-10-15/h3-4,10,16-17,25H,2,5-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: QJPFEDZGDFHIGB-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-({(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-pyrrolidinyl}carbonyl)-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Polarizability: 38.42431 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.417324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.36488
• LogD (pH = 7.4): -2.8069005
• Log P: -0.74316245
• Molar Refractivity: 100.9088 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: -1.64
• LOG S: -1.98