2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 403289
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)c(c(cc(n1)C)C)C#N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H30N4O/c1-15-9-16(2)22-20(19(15)10-21)24-12-17(18(13-24)14-25)11-23-7-5-3-4-6-8-23/h9,17-18,25H,3-8,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: UJQFAHIQYSXMKD-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1549362
• LogD (pH = 7.4): -0.050093107
• Log P: 2.3081431
• Molar Refractivity: 102.6113 cm^3
• Polarizability: 38.718285 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.11
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 4