2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 488384
• Molecular Formular: C18H31N7O2
• Molecular Mass: 377.48444
• Monoisotopic Mass: 377.25392327
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)Cn1nnnc1CN1CCCCCC1)C(C)C
• InChI: InChI=1S/C18H31N7O2/c1-14(2)24(11-15-7-8-17(26)19-15)18(27)13-25-16(20-21-22-25)12-23-9-5-3-4-6-10-23/h14-15H,3-13H2,1-2H3,(H,19,26)
• InChIKey: AWTPQYMNVHYMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]acetamide
• Synonyms: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3507347
• LogD (pH = 7.4): -0.2144204
• Log P: -0.13738164
• Molar Refractivity: 114.974 cm^3
• Polarizability: 39.234806 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.02
• LOG S: 0.02
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6