2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 347905
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H27N3O2S/c1-13-19(26-14(2)21-13)10-20(24)23-11-17(18(12-23)22(3)4)15-6-8-16(25-5)9-7-15/h6-9,17-18H,10-12H2,1-5H3/t17-,18+/m0/s1
• InChIKey: JJZDOLGXHDTBPS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1603235
• LogD (pH = 7.4): 0.592265
• Log P: 1.7193733
• Molar Refractivity: 104.5662 cm^3
• Polarizability: 40.47014 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.72
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5