1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 862068
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: N1(C(=O)CCc2sccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCc1cccs1
• InChI: InChI=1S/C18H21NO2S/c1-21-15-6-2-5-14(13-15)17-8-3-11-19(17)18(20)10-9-16-7-4-12-22-16/h2,4-7,12-13,17H,3,8-11H2,1H3
• InChIKey: ZHYMWGQAXNTBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: 2-(3-methoxyphenyl)-1-[3-(2-thienyl)propanoyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6412199
• LogD (pH = 7.4): 3.64122
• Log P: 3.64122
• Molar Refractivity: 88.9131 cm^3
• Polarizability: 34.454548 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.55
• LOG S: -4.53
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5