1-[(2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane

• ChemBase ID: 838324
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1sc(cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(s1)C)n1cnnn1)N1CCCCCC1
• InChI: InChI=1S/C18H26N6OS/c1-14-6-7-16(26-14)12-23-11-15(24-13-19-20-21-24)10-17(23)18(25)22-8-4-2-3-5-9-22/h6-7,13,15,17H,2-5,8-12H2,1H3/t15-,17+/m1/s1
• InChIKey: KLJZMFJBGHEXBL-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• IUPAC Traditional name: 1-[(2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carbonyl]azepane
• Synonyms: 1-[(4R)-1-[(5-methyl-2-thienyl)methyl]-4-(1H-tetrazol-1-yl)-L-prolyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20036124
• LogD (pH = 7.4): 1.8525002
• Log P: 2.2280574
• Molar Refractivity: 114.8676 cm^3
• Polarizability: 38.81141 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: 2.74
• LOG S: -1.95
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4