methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 512429
• Molecular Formular: C24H27ClN6O3
• Molecular Mass: 482.96258
• Monoisotopic Mass: 482.18331643
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1nc(ccc1)C)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1cccc(n1)C
• InChI: InChI=1S/C24H27ClN6O3/c1-16-5-3-8-19(27-16)13-30-14-20(31-15-21(28-29-31)24(33)34-2)12-22(30)23(32)26-10-9-17-6-4-7-18(25)11-17/h3-8,11,15,20,22H,9-10,12-14H2,1-2H3,(H,26,32)/t20-,22-/m0/s1
• InChIKey: NSBGFASWTOCSGI-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-{(3S,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.087604
• LogD (pH = 7.4): 2.6070316
• Log P: 2.6198986
• Molar Refractivity: 138.8036 cm^3
• Polarizability: 49.39211 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.9
• LOG S: -5.39
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 8