(2S,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-(2-methylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 635905
• Molecular Formular: C20H34N6O
• Molecular Mass: 374.52356
• Monoisotopic Mass: 374.27940974
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C(/CCC=C(C)C)\C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN1C/C=C(/CCC=C(C)C)\C)n1cnnn1)C
• InChI: InChI=1S/C20H34N6O/c1-15(2)7-6-8-17(5)9-10-25-13-18(26-14-22-23-24-26)11-19(25)20(27)21-12-16(3)4/h7,9,14,16,18-19H,6,8,10-13H2,1-5H3,(H,21,27)/b17-9+/t18-,19+/m1/s1
• InChIKey: SEQDUCUVSAZBPZ-DVRKUDKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-(2-methylpropyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N-(2-methylpropyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-N-isobutyl-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1415881
• LogD (pH = 7.4): 2.5335224
• Log P: 2.6914947
• Molar Refractivity: 123.3341 cm^3
• Polarizability: 41.90497 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.11
• LOG S: -4.06
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8