N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide

• ChemBase ID: 362565
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: n1(c(ncc1)C)CCCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCCn1ccnc1C
• InChI: InChI=1S/C16H25N3O/c1-12-17-9-11-19(12)10-3-6-16(20)18-15-8-7-13-4-2-5-14(13)15/h9,11,13-15H,2-8,10H2,1H3,(H,18,20)/t13-,14-,15-/m0/s1
• InChIKey: CAHHYBPNDWAJMT-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butanamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(2-methylimidazol-1-yl)butanamide
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.810124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5965341
• LogD (pH = 7.4): 1.364377
• Log P: 1.6094438
• Molar Refractivity: 78.8403 cm^3
• Polarizability: 30.754278 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.61
• LOG S: -2.58
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5