(1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 360448
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C18H26N2O/c1-17(2)9-14-10-18(3,11-17)12-20(14)16(21)15-5-4-8-19(15)13-6-7-13/h4-5,8,13-14H,6-7,9-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: FNGZQFZAZCAIIJ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1715727
• LogD (pH = 7.4): 3.171573
• Log P: 3.171573
• Molar Refractivity: 84.249 cm^3
• Polarizability: 32.54416 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.25
• LOG S: -3.21
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 2