methyl 1-[(3R,5S)-5-(azepane-1-carbonyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 363559
• Molecular Formular: C20H31N5O3
• Molecular Mass: 389.49184
• Monoisotopic Mass: 389.24268988
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C(=C/C)/C)C(=O)N1CCCCCC1)C(=O)OC
• Canonical SMILES: C/C=C(/CN1C[C@@H](C[C@H]1C(=O)N1CCCCCC1)n1nnc(c1)C(=O)OC)\C
• InChI: InChI=1S/C20H31N5O3/c1-4-15(2)12-24-13-16(25-14-17(21-22-25)20(27)28-3)11-18(24)19(26)23-9-7-5-6-8-10-23/h4,14,16,18H,5-13H2,1-3H3/b15-4+/t16-,18+/m1/s1
• InChIKey: CPLIVHKRUVXCSH-WDOODIGISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37202248
• LogD (pH = 7.4): 1.9125011
• Log P: 2.1629338
• Molar Refractivity: 118.8641 cm^3
• Polarizability: 41.22186 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.86
• LOG S: -2.25
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5