methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(1,2,5-thiadiazole-3-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 641392
• Molecular Formular: C22H29N5O3S
• Molecular Mass: 443.56236
• Monoisotopic Mass: 443.19911081
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nsnc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1nsnc1
• InChI: InChI=1S/C22H29N5O3S/c1-30-22(29)20-13-17(24-21(28)19-14-23-31-25-19)15-27(20)18-8-11-26(12-9-18)10-7-16-5-3-2-4-6-16/h2-6,14,17-18,20H,7-13,15H2,1H3,(H,24,28)/t17-,20+/m1/s1
• InChIKey: WUMSWTYQVJBBIB-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(1,2,5-thiadiazole-3-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(1,2,5-thiadiazole-3-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-[(1,2,5-thiadiazol-3-ylcarbonyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66429
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7490698
• LogD (pH = 7.4): -0.31296992
• Log P: 1.6584846
• Molar Refractivity: 120.4407 cm^3
• Polarizability: 45.97518 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -3.42
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7