N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 625603
• Molecular Formular: C19H30N2O3S
• Molecular Mass: 366.5181
• Monoisotopic Mass: 366.19771383
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COc1cc(SC)c(cc1CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)OC
• InChI: InChI=1S/C19H30N2O3S/c1-12(2)15-10-21(11-16(15)20-13(3)22)9-14-7-18(24-5)19(25-6)8-17(14)23-4/h7-8,12,15-16H,9-11H2,1-6H3,(H,20,22)/t15-,16+/m0/s1
• InChIKey: CVBAFLMIWWDNAI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23025584
• LogD (pH = 7.4): 1.9346635
• Log P: 2.4084933
• Molar Refractivity: 103.8122 cm^3
• Polarizability: 40.670498 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.93
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7