(2S,4S)-4-(4-{2-[(3-methylthiophen-2-yl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 608127
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)O)C(NC(=O)c1c(ccs1)C)(C)C
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1sccc1C)(C)C
• InChI: InChI=1S/C16H21N5O3S/c1-9-4-5-25-13(9)14(22)18-16(2,3)12-8-21(20-19-12)10-6-11(15(23)24)17-7-10/h4-5,8,10-11,17H,6-7H2,1-3H3,(H,18,22)(H,23,24)/t10-,11-/m0/s1
• InChIKey: FOJDFAPDWCVGGM-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{2-[(3-methylthiophen-2-yl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(4-{2-[(3-methylthiophen-2-yl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-[4-(1-methyl-1-{[(3-methyl-2-thienyl)carbonyl]amino}ethyl)-1H-1,2,3-triazol-1-yl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4167339
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8694317
• LogD (pH = 7.4): -0.86977637
• Log P: -0.8694215
• Molar Refractivity: 103.6431 cm^3
• Polarizability: 35.275368 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.52
• LOG S: -4.36
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 5