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

• ChemBase ID: 318302
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: N1([C@H](C(=O)N2CCCCCC2)C[C@@H](n2nnnc2)C1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H](C[C@H]1C(=O)N1CCCCCC1)n1cnnn1
• InChI: InChI=1S/C24H30N6O2/c1-32-23-11-10-18(20-8-4-5-9-21(20)23)15-29-16-19(30-17-25-26-27-30)14-22(29)24(31)28-12-6-2-3-7-13-28/h4-5,8-11,17,19,22H,2-3,6-7,12-16H2,1H3/t19-,22+/m1/s1
• InChIKey: XSGCGGHPKZIAKM-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.31527808
• LogD (pH = 7.4): 2.0219405
• Log P: 2.5011206
• Molar Refractivity: 135.8348 cm^3
• Polarizability: 48.380333 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.68
• LOG S: -2.45
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4