1-[(2S,4R)-1-benzyl-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase ID: 712617
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(23-10-6-1-2-7-11-23)18-12-17(25-15-20-21-22-25)14-24(18)13-16-8-4-3-5-9-16/h3-5,8-9,15,17-18H,1-2,6-7,10-14H2/t17-,18+/m1/s1
• InChIKey: DQRPOGHEVLFXRS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-benzyl-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC Traditional name: 1-[(2S,4R)-1-benzyl-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• Synonyms: 1-[(4R)-1-benzyl-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2058686
• LogD (pH = 7.4): 1.3784231
• Log P: 1.6693151
• Molar Refractivity: 112.9214 cm^3
• Polarizability: 38.364635 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.59
• LOG S: -1.33
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4