(2S,4R)-N-cycloheptyl-1-(3-methylbut-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 818454
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(=CCN1C[C@@H](C[C@H]1C(=O)NC1CCCCCC1)n1cnnn1)C
• InChI: InChI=1S/C18H30N6O/c1-14(2)9-10-23-12-16(24-13-19-21-22-24)11-17(23)18(25)20-15-7-5-3-4-6-8-15/h9,13,15-17H,3-8,10-12H2,1-2H3,(H,20,25)/t16-,17+/m1/s1
• InChIKey: OCDIDHRCYZGBAO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cycloheptyl-1-(3-methylbut-2-en-1-yl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-cycloheptyl-1-(3-methylbut-2-en-1-yl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-cycloheptyl-1-(3-methyl-2-buten-1-yl)-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.347057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45897922
• LogD (pH = 7.4): 1.8660989
• Log P: 2.0313165
• Molar Refractivity: 111.4025 cm^3
• Polarizability: 37.74195 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.31
• LOG S: -3.18
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5