1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase ID: 342156
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: N1(C(=O)CSc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C21H33N3O2S/c1-17-6-3-4-7-20(17)27-16-21(26)24-13-18(19(14-24)15-25)12-23-9-5-8-22(2)10-11-23/h3-4,6-7,18-19,25H,5,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: PKRMASCLRLPBJM-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-[(2-methylphenyl)sulfanyl]ethanone
• Synonyms: ((3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[(2-methylphenyl)thio]acetyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.755551
• LogD (pH = 7.4): -1.2152638
• Log P: 0.8832685
• Molar Refractivity: 114.4922 cm^3
• Polarizability: 44.344868 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -3.3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6