1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 596294
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H23N3O2S/c1-12-17(24-11-20-12)6-7-18(22)21-9-15(16(19)10-21)13-4-3-5-14(8-13)23-2/h3-5,8,11,15-16H,6-7,9-10,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: AUOLROONYDLZKL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6711595
• LogD (pH = 7.4): -0.33517084
• Log P: 1.2252489
• Molar Refractivity: 94.8112 cm^3
• Polarizability: 36.873108 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.06
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 5