2-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase ID: 396993
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(oc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1)c1c(C#N)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C22H27N3O3/c23-11-17-3-1-2-4-21(17)22-6-5-20(28-22)15-25-13-18(19(14-25)16-26)12-24-7-9-27-10-8-24/h1-6,18-19,26H,7-10,12-16H2/t18-,19-/m1/s1
• InChIKey: JDBJJYURPWVRBN-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC Traditional name: 2-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}furan-2-yl)benzonitrile
• Synonyms: 2-(5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}-2-furyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6615202
• LogD (pH = 7.4): -0.6421562
• Log P: 1.2339573
• Molar Refractivity: 108.6722 cm^3
• Polarizability: 43.145348 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -1.78
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6