methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 608516
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)CC=C(C)C
• InChI: InChI=1S/C22H29N5O3/c1-16(2)10-12-26-14-18(27-15-19(24-25-27)22(29)30-3)13-20(26)21(28)23-11-9-17-7-5-4-6-8-17/h4-8,10,15,18,20H,9,11-14H2,1-3H3,(H,23,28)/t18-,20-/m0/s1
• InChIKey: CBRLEZZPFZWJIZ-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3S,5S)-1-(3-methylbut-2-en-1-yl)-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 1-((3S,5S)-1-(3-methyl-2-buten-1-yl)-5-{[(2-phenylethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.08552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1500311
• LogD (pH = 7.4): 2.5125005
• Log P: 2.657457
• Molar Refractivity: 126.592 cm^3
• Polarizability: 44.159878 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.06
• LOG S: -4.43
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8