3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 780974
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: N1(C(=O)CCc2nc(sc2)N)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCc1csc(n1)N)OC
• InChI: InChI=1S/C18H23N3O3S/c1-23-14-4-5-16(24-2)15(9-14)12-7-8-21(10-12)17(22)6-3-13-11-25-18(19)20-13/h4-5,9,11-12H,3,6-8,10H2,1-2H3,(H2,19,20)
• InChIKey: IUEVAWMLPQLUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 4-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6121174
• LogD (pH = 7.4): 1.6724077
• Log P: 1.6732368
• Molar Refractivity: 97.5745 cm^3
• Polarizability: 37.265354 Å^3
• Polar Surface Area: 77.68 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: 2.03
• LOG S: -3.57
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 6