(2S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 438442
• Molecular Formular: C21H24N6O2S
• Molecular Mass: 424.51926
• Monoisotopic Mass: 424.16814504
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccc(cc1)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H](C[C@H]1C(=O)NCc1cccs1)n1cnnn1
• InChI: InChI=1S/C21H24N6O2S/c1-29-18-8-6-16(7-9-18)4-2-10-26-14-17(27-15-23-24-25-27)12-20(26)21(28)22-13-19-5-3-11-30-19/h2-9,11,15,17,20H,10,12-14H2,1H3,(H,22,28)/b4-2+/t17-,20+/m1/s1
• InChIKey: QVTAAERRPKHSCJ-VGCZDJJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-(2-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1481895
• LogD (pH = 7.4): 2.182045
• Log P: 2.240303
• Molar Refractivity: 129.566 cm^3
• Polarizability: 44.1826 Å^3
• Polar Surface Area: 85.17 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: 2.83
• LOG S: -3.67
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7