[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine

• ChemBase ID: 431125
• Molecular Formular: C20H25N3
• Molecular Mass: 307.4326
• Monoisotopic Mass: 307.20484782
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNCc2nc3c([nH]2)c(c(cc3)C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C20H25N3/c1-12-3-6-17-19(13(12)2)23-18(22-17)11-21-10-14-9-15-4-5-16(14)20(15)7-8-20/h3-6,14-16,21H,7-11H2,1-2H3,(H,22,23)/t14-,15-,16-/m1/s1
• InChIKey: YJOWQUKKMPWFLX-BZUAXINKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl][(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]amine
• Synonyms: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5095511
• LogD (pH = 7.4): 2.0872643
• Log P: 3.4593077
• Molar Refractivity: 94.403 cm^3
• Polarizability: 37.59689 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.12
• LOG S: -3.95
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4