1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 491019
• Molecular Formular: C15H28N2O2S
• Molecular Mass: 300.46002
• Monoisotopic Mass: 300.18714915
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C15H28N2O2S/c1-20-12-15(19)17-9-13(14(10-17)11-18)8-16-6-4-2-3-5-7-16/h13-14,18H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: SNQONIITCBQJTE-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• Synonyms: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(methylthio)acetyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0572386
• LogD (pH = 7.4): -1.9869696
• Log P: 0.3798191
• Molar Refractivity: 85.3533 cm^3
• Polarizability: 33.318356 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.38
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5