3-(4-methyl-1,3-thiazol-5-yl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 444827
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2c(ncs2)C)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)CCc1scnc1C)C(C)C
• InChI: InChI=1S/C17H28N4O2S/c1-11(2)13-7-21(9-17(23)18-4)8-14(13)20-16(22)6-5-15-12(3)19-10-24-15/h10-11,13-14H,5-9H2,1-4H3,(H,18,23)(H,20,22)/t13-,14+/m1/s1
• InChIKey: CZRHNGZEEKFOOQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.270448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.504945
• LogD (pH = 7.4): 0.124469236
• Log P: 0.46737307
• Molar Refractivity: 95.3787 cm^3
• Polarizability: 37.044685 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.52
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7