(3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyrrolidin-3-ol

• ChemBase ID: 498459
• Molecular Formular: C21H23N3O3S2
• Molecular Mass: 429.55562
• Monoisotopic Mass: 429.11808361
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N(Cc1csc(n1)c1cccs1)C)O
• InChI: InChI=1S/C21H23N3O3S2/c1-23(10-15-13-29-20(22-15)19-4-3-9-28-19)17-11-24(12-18(17)25)21(26)14-5-7-16(27-2)8-6-14/h3-9,13,17-18,25H,10-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: AOUMCVXZABGDQF-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(4-methoxybenzoyl)-4-[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(4-methoxybenzoyl)-4-(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6869173
• LogD (pH = 7.4): 2.6133592
• Log P: 2.6567748
• Molar Refractivity: 124.3661 cm^3
• Polarizability: 44.485714 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -3.76
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5