1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 525146
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H31N5O2/c24-13-17-12-22(18(25)6-5-9-23-15-19-14-20-23)11-16(17)10-21-7-3-1-2-4-8-21/h14-17,24H,1-13H2/t16-,17-/m1/s1
• InChIKey: HSCLNKZKLGSGRX-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.7294693
• LogD (pH = 7.4): -2.6589582
• Log P: -0.29216632
• Molar Refractivity: 109.9039 cm^3
• Polarizability: 37.63242 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.02
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 7