{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine

• ChemBase ID: 472223
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(nc2n(c1CNC[C@@H]1[C@@H]3C4(CC4)[C@H](C=C3)C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC[C@H]1C[C@@H]3C4([C@@H]1C=C3)CC4)cccc2)N1CCCC1
• InChI: InChI=1S/C23H28N4O/c28-22(26-10-3-4-11-26)21-19(27-12-2-1-5-20(27)25-21)15-24-14-16-13-17-6-7-18(16)23(17)8-9-23/h1-2,5-7,12,16-18,24H,3-4,8-11,13-15H2/t16-,17-,18-/m1/s1
• InChIKey: XESQHNPYJYLWFZ-KZNAEPCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• IUPAC Traditional name: {[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• Synonyms: 1-[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.233181
• LogD (pH = 7.4): 0.11546354
• Log P: 1.8689852
• Molar Refractivity: 111.8798 cm^3
• Polarizability: 42.117535 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.87
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 5