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

• ChemBase ID: 601897
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: C/C=C(/CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)OC)n1nnc(c1)C(=O)OC)\C
• InChI: InChI=1S/C22H29N5O4/c1-5-15(2)12-26-13-17(27-14-19(24-25-27)22(29)31-4)10-20(26)21(28)23-11-16-6-8-18(30-3)9-7-16/h5-9,14,17,20H,10-13H2,1-4H3,(H,23,28)/b15-5+/t17-,20-/m0/s1
• InChIKey: XNBOQSXJKWHTLW-UNCLRNMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748799
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.63610125
• LogD (pH = 7.4): 2.045021
• Log P: 2.2111247
• Molar Refractivity: 128.3002 cm^3
• Polarizability: 44.851692 Å^3
• Polar Surface Area: 98.58 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: 3.76
• LOG S: -3.88
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7